acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde

C48H73BrF3N9O13 — CID 162031728

About acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde

acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 162031728) has the molecular formula C48H73BrF3N9O13 and a molecular weight of 1121.06 g/mol. Its IUPAC name is acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162031728
• Molecular Formula: C48H73BrF3N9O13
• Molecular Weight: 1121.06 g/mol
• Exact Mass: 1119.45
• IUPAC Name: acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CC#N.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CCc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)O)CC1.O=CC(F)(F)F.O=[N+]([O-])c1ccc(CCBr)cc1
• InChI: InChI=1S/C18H26N4O6.C18H35N3O4.C8H8BrNO2.C2HF3O.C2H3N/c23-17(24)13-20-9-7-19(8-10-21(12-11-20)14-18(25)26)6-5-15-1-3-16(4-2-15)22(27)28;1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;9-6-5-7-1-3-8(4-2-7)10(11)12;3-2(4,5)1-6;1-2-3/h1-4H,5-14H2,(H,23,24)(H,25,26);19H,7-14H2,1-6H3;1-4H,5-6H2;1H;1H3
• InChIKey: YWCNWYQCFDPKOO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 282.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.06
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde (CID 162031728) is acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde is CC#N.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CCc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)O)CC1.O=CC(F)(F)F.O=[N+]([O-])c1ccc(CCBr)cc1.

What is the InChIKey of acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is YWCNWYQCFDPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6.C18H35N3O4.C8H8BrNO2.C2HF3O.C2H3N/c23-17(24)13-20-9-7-19(8-10-21(12-11-20)14-18(25)26)6-5-15-1-3-16(4-2-15)22(27)28;1-17(2,3)24-15(22)13-20-9-7-19-8-10-21(12-11-20)14-16(23)25-18(4,5)6;9-6-5-7-1-3-8(4-2-7)10(11)12;3-2(4,5)1-6;1-2-3/h1-4H,5-14H2,(H,23,24)(H,25,26);19H,7-14H2,1-6H3;1-4H,5-6H2;1H;1H3.

What are the key properties of acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde?

acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1121.06 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-(2-bromoethyl)-4-nitrobenzene;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[2-(4-nitrophenyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162031728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).