acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid

C17H15N5O6 — CID 144684043

IUPACacetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid
SMILESCC#N.O=C(CNC(=O)c1ccc([N+](=O)[O-])cn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12N4O6.C2H3N/c20-13(18-10-3-1-9(2-4-10)15(22)23)8-17-14(21)12-6-5-11(7-16-12)19(24)25;1-2-3/h1-7H,8H2,(H,17,21)(H,18,20)(H,22,23);1H3
InChIKeyUBZJAZRAZIZMQA-UHFFFAOYSA-N
MW385.34 g/mol
LogP1.59
Rot. Bonds6

About acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid

acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid (PubChem CID 144684043) has the molecular formula C17H15N5O6 and a molecular weight of 385.34 g/mol. Its IUPAC name is acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Nameacetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid
PubChem CID144684043
Molecular FormulaC17H15N5O6
Molecular Weight385.34 g/mol
Exact Mass385.10
IUPAC Nameacetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid
SMILESCC#N.O=C(CNC(=O)c1ccc([N+](=O)[O-])cn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12N4O6.C2H3N/c20-13(18-10-3-1-9(2-4-10)15(22)23)8-17-14(21)12-6-5-11(7-16-12)19(24)25;1-2-3/h1-7H,8H2,(H,17,21)(H,18,20)(H,22,23);1H3
InChIKeyUBZJAZRAZIZMQA-UHFFFAOYSA-N
XLogP1.59
TPSA175.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

acetonitrile;5-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]pyridine-2-carboxylic acid
CID 144684073
5-nitro-N-propylpyridine-2-carboxamide
CID 21405282
6-[[2-(methylamino)-2-oxoethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43427330
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
5-(methylamino)-N-(4-nitrophenyl)pyridine-2-carboxamide
CID 104640079
5-nitro-N-pent-4-ynylpyridine-2-carboxamide
CID 162753441
5-nitro-N-[4-(pyridin-4-ylamino)phenyl]pyridine-2-carboxamide
CID 157044268
4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 139555497
6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43429243
N-butanoyl-5-nitropyridine-2-carboxamide
CID 21405268
6-[(4-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427214
N-tert-butyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 31699865

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid?
The IUPAC name of acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid (CID 144684043) is acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid.
What is the SMILES notation for acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid?
The canonical SMILES for acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid is CC#N.O=C(CNC(=O)c1ccc([N+](=O)[O-])cn1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid?
The InChIKey is UBZJAZRAZIZMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6.C2H3N/c20-13(18-10-3-1-9(2-4-10)15(22)23)8-17-14(21)12-6-5-11(7-16-12)19(24)25;1-2-3/h1-7H,8H2,(H,17,21)(H,18,20)(H,22,23);1H3.
What are the key properties of acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid?
acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid has a molecular weight of 385.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 144684043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).