methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate

C26H32N4O12 — CID 160943695

IUPACmethyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N.COC(=O)c1cccc([N+](=O)[O-])c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O8.C8H8N2O4/c1-17(2,3)27-15(22)19(16(23)28-18(4,5)6)13-11(14(21)26-7)9-8-10-12(13)20(24)25;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h8-10H,1-7H3;2-4H,9H2,1H3
InChIKeySUVJWYCHZCEFDJ-UHFFFAOYSA-N
MW592.56 g/mol
LogP5.02
Rot. Bonds5

About methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate

methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate (PubChem CID 160943695) has the molecular formula C26H32N4O12 and a molecular weight of 592.56 g/mol. Its IUPAC name is methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
PubChem CID160943695
Molecular FormulaC26H32N4O12
Molecular Weight592.56 g/mol
Exact Mass592.20
IUPAC Namemethyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N.COC(=O)c1cccc([N+](=O)[O-])c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O8.C8H8N2O4/c1-17(2,3)27-15(22)19(16(23)28-18(4,5)6)13-11(14(21)26-7)9-8-10-12(13)20(24)25;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h8-10H,1-7H3;2-4H,9H2,1H3
InChIKeySUVJWYCHZCEFDJ-UHFFFAOYSA-N
XLogP5.02
TPSA220.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-nitrobenzoate;ethane
CID 142865512
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
CID 150638066
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875
methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
CID 101078520
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 145443952

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
The IUPAC name of methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate (CID 160943695) is methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1N.COC(=O)c1cccc([N+](=O)[O-])c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
The InChIKey is SUVJWYCHZCEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8.C8H8N2O4/c1-17(2,3)27-15(22)19(16(23)28-18(4,5)6)13-11(14(21)26-7)9-8-10-12(13)20(24)25;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h8-10H,1-7H3;2-4H,9H2,1H3.
What are the key properties of methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate?
methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate has a molecular weight of 592.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate is sourced from PubChem (CID 160943695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).