4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid

C11H13N3O5 — CID 61467854

IUPAC4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
SMILESCNC(=O)C(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-6(10(15)12-2)13-8-4-3-7(11(16)17)5-9(8)14(18)19/h3-6,13H,1-2H3,(H,12,15)(H,16,17)
InChIKeyQRIXJIMYDMGJES-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.84
Rot. Bonds5

About 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid

4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid (PubChem CID 61467854) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
PubChem CID61467854
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
SMILESCNC(=O)C(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-6(10(15)12-2)13-8-4-3-7(11(16)17)5-9(8)14(18)19/h3-6,13H,1-2H3,(H,12,15)(H,16,17)
InChIKeyQRIXJIMYDMGJES-UHFFFAOYSA-N
XLogP0.84
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.84
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

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CID 78969779
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CID 78969756
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142
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4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
CID 104517472
4-anilino-3-nitrobenzoic acid
CID 3824366
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
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4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid (CID 61467854) is 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid is CNC(=O)C(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid?
The InChIKey is QRIXJIMYDMGJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-6(10(15)12-2)13-8-4-3-7(11(16)17)5-9(8)14(18)19/h3-6,13H,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid?
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid is sourced from PubChem (CID 61467854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).