4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid

C13H17N3O5 — CID 45320146

IUPAC4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
SMILESCC(C)NC(=O)CN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-8(2)14-12(17)7-15(3)10-5-4-9(13(18)19)6-11(10)16(20)21/h4-6,8H,7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyACNGROJPFZEMAX-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.25
Rot. Bonds6

About 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid

4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid (PubChem CID 45320146) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
PubChem CID45320146
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
SMILESCC(C)NC(=O)CN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-8(2)14-12(17)7-15(3)10-5-4-9(13(18)19)6-11(10)16(20)21/h4-6,8H,7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyACNGROJPFZEMAX-UHFFFAOYSA-N
XLogP1.25
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.25
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

3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 81151891
4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46560138
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417
4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
CID 61451352
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
2-[methyl-(2-methyl-8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 133436322
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142
2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 26454015

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid (CID 45320146) is 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid is CC(C)NC(=O)CN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid?
The InChIKey is ACNGROJPFZEMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)14-12(17)7-15(3)10-5-4-9(13(18)19)6-11(10)16(20)21/h4-6,8H,7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid?
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid is sourced from PubChem (CID 45320146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).