4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid

C12H15N3O5 — CID 106277999

IUPAC4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C12H15N3O5/c1-12(2,11(13)18)6-14-7-3-4-8(10(16)17)9(5-7)15(19)20/h3-5,14H,6H2,1-2H3,(H2,13,18)(H,16,17)
InChIKeyBQCOYPXHXFMCNG-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.22
Rot. Bonds6

About 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid

4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid (PubChem CID 106277999) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
PubChem CID106277999
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C12H15N3O5/c1-12(2,11(13)18)6-14-7-3-4-8(10(16)17)9(5-7)15(19)20/h3-5,14H,6H2,1-2H3,(H2,13,18)(H,16,17)
InChIKeyBQCOYPXHXFMCNG-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylpropanamide
CID 106280492

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid (CID 106277999) is 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid is CC(C)(CNc1ccc(C(=O)O)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid?
The InChIKey is BQCOYPXHXFMCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(2,11(13)18)6-14-7-3-4-8(10(16)17)9(5-7)15(19)20/h3-5,14H,6H2,1-2H3,(H2,13,18)(H,16,17).
What are the key properties of 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid?
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 106277999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).