2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid

C13H18N2O5 — CID 115932473

IUPAC2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
SMILESCOCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18N2O5/c1-8(2)10(7-20-3)14-12-9(13(16)17)5-4-6-11(12)15(18)19/h4-6,8,10,14H,7H2,1-3H3,(H,16,17)
InChIKeyBNKMLWAEMCAZLV-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.38
Rot. Bonds7

About 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid

2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid (PubChem CID 115932473) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
PubChem CID115932473
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
SMILESCOCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18N2O5/c1-8(2)10(7-20-3)14-12-9(13(16)17)5-4-6-11(12)15(18)19/h4-6,8,10,14H,7H2,1-3H3,(H,16,17)
InChIKeyBNKMLWAEMCAZLV-UHFFFAOYSA-N
XLogP2.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
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

2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
CID 115932386
N-(1-methoxy-3-methylbutan-2-yl)-3-nitroquinolin-4-amine
CID 103964097
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid (CID 115932473) is 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid is COCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid?
The InChIKey is BNKMLWAEMCAZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)10(7-20-3)14-12-9(13(16)17)5-4-6-11(12)15(18)19/h4-6,8,10,14H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid?
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).