4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid

C16H16N4O5 — CID 82032520

IUPAC4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H16N4O5/c1-9-3-4-11(16(22)23)7-13(9)19-15(21)10(2)18-14-6-5-12(8-17-14)20(24)25/h3-8,10H,1-2H3,(H,17,18)(H,19,21)(H,22,23)
InChIKeySKGLBOCHSXBQQY-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.44
Rot. Bonds6

About 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid

4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid (PubChem CID 82032520) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid
PubChem CID82032520
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H16N4O5/c1-9-3-4-11(16(22)23)7-13(9)19-15(21)10(2)18-14-6-5-12(8-17-14)20(24)25/h3-8,10H,1-2H3,(H,17,18)(H,19,21)(H,22,23)
InChIKeySKGLBOCHSXBQQY-UHFFFAOYSA-N
XLogP2.44
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 112687594
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
2-acetamido-N-(2-methyl-5-nitrophenyl)propanamide
CID 78783908
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid (CID 82032520) is 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)Nc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid?
The InChIKey is SKGLBOCHSXBQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-9-3-4-11(16(22)23)7-13(9)19-15(21)10(2)18-14-6-5-12(8-17-14)20(24)25/h3-8,10H,1-2H3,(H,17,18)(H,19,21)(H,22,23).
What are the key properties of 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid?
4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid has a molecular weight of 344.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid is sourced from PubChem (CID 82032520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).