2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

C12H15N3O5 — CID 115542190

IUPAC2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCC(C)NC(=O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-7(2)14-10(16)6-13-9-5-3-4-8(12(17)18)11(9)15(19)20/h3-5,7,13H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDQPCCJFQLBWMTG-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.23
Rot. Bonds6

About 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid

2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (PubChem CID 115542190) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
PubChem CID115542190
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
SMILESCC(C)NC(=O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-7(2)14-10(16)6-13-9-5-3-4-8(12(17)18)11(9)15(19)20/h3-5,7,13H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDQPCCJFQLBWMTG-UHFFFAOYSA-N
XLogP1.23
TPSA121.57 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 ≤ 51.23
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 80907483
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The IUPAC name of 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid (CID 115542190) is 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The canonical SMILES for 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is CC(C)NC(=O)CNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
The InChIKey is DQPCCJFQLBWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(2)14-10(16)6-13-9-5-3-4-8(12(17)18)11(9)15(19)20/h3-5,7,13H,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid?
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid is sourced from PubChem (CID 115542190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).