tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine

C21H26BrN3O6 — CID 171774274

IUPACtert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)cc([N+](=O)[O-])c1.c1ccncc1
InChIInChI=1S/C16H21BrN2O6.C5H5N/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-7-10(17)8-12(9-11)19(22)23;1-2-4-6-5-3-1/h7-9H,1-6H3;1-5H
InChIKeyNFNCWWWGRSJOMG-UHFFFAOYSA-N
MW496.36 g/mol
LogP6.12
Rot. Bonds2

About tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine

tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine (PubChem CID 171774274) has the molecular formula C21H26BrN3O6 and a molecular weight of 496.36 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine
PubChem CID171774274
Molecular FormulaC21H26BrN3O6
Molecular Weight496.36 g/mol
Exact Mass495.10
IUPAC Nametert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)cc([N+](=O)[O-])c1.c1ccncc1
InChIInChI=1S/C16H21BrN2O6.C5H5N/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-7-10(17)8-12(9-11)19(22)23;1-2-4-6-5-3-1/h7-9H,1-6H3;1-5H
InChIKeyNFNCWWWGRSJOMG-UHFFFAOYSA-N
XLogP6.12
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine?
The IUPAC name of tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine (CID 171774274) is tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine.
What is the SMILES notation for tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine?
The canonical SMILES for tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)cc([N+](=O)[O-])c1.c1ccncc1.
What is the InChIKey of tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine?
The InChIKey is NFNCWWWGRSJOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O6.C5H5N/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-7-10(17)8-12(9-11)19(22)23;1-2-4-6-5-3-1/h7-9H,1-6H3;1-5H.
What are the key properties of tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine?
tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine has a molecular weight of 496.36 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine is sourced from PubChem (CID 171774274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).