4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid

C13H16N2O6 — CID 176835886

IUPAC4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14(4)8-5-6-9(11(16)17)10(7-8)15(19)20/h5-7H,1-4H3,(H,16,17)
InChIKeyYUHWTLUQPDFUDN-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.66
Rot. Bonds3

About 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid

4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid (PubChem CID 176835886) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
PubChem CID176835886
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14(4)8-5-6-9(11(16)17)10(7-8)15(19)20/h5-7H,1-4H3,(H,16,17)
InChIKeyYUHWTLUQPDFUDN-UHFFFAOYSA-N
XLogP2.66
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
CID 113419627
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
CID 58925806
tert-butyl N-(1H-indol-5-yl)-N-methylcarbamate
CID 121004439
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
4-carboxy-3-nitrophenolate
CID 54708016
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid (CID 176835886) is 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid is CN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid?
The InChIKey is YUHWTLUQPDFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14(4)8-5-6-9(11(16)17)10(7-8)15(19)20/h5-7H,1-4H3,(H,16,17).
What are the key properties of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid?
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid is sourced from PubChem (CID 176835886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).