3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid

C12H15N3O5 — CID 106096887

IUPAC3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
SMILESCC(C)(CC(N)=O)Nc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-12(2,6-10(13)16)14-8-5-7(11(17)18)3-4-9(8)15(19)20/h3-5,14H,6H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyVMXUIWPMMRAXNS-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.36
Rot. Bonds6

About 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid

3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid (PubChem CID 106096887) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
PubChem CID106096887
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
SMILESCC(C)(CC(N)=O)Nc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-12(2,6-10(13)16)14-8-5-7(11(17)18)3-4-9(8)15(19)20/h3-5,14H,6H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyVMXUIWPMMRAXNS-UHFFFAOYSA-N
XLogP1.36
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.36
H-Bond Donors ≤ 53
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

4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
3-(2,4-dinitroanilino)-3-methylbutanamide
CID 106097340
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
CID 115469389
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 106097726
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid (CID 106096887) is 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid is CC(C)(CC(N)=O)Nc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid?
The InChIKey is VMXUIWPMMRAXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(2,6-10(13)16)14-8-5-7(11(17)18)3-4-9(8)15(19)20/h3-5,14H,6H2,1-2H3,(H2,13,16)(H,17,18).
What are the key properties of 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid?
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 106096887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).