2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid

C14H12N4O5 — CID 28854164

IUPAC2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5/c19-12(20)8-16-14(21)9-3-5-10(6-4-9)17-13-11(18(22)23)2-1-7-15-13/h1-7H,8H2,(H,15,17)(H,16,21)(H,19,20)
InChIKeySWWSBUHTRUCLNH-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.55
Rot. Bonds6

About 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid

2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid (PubChem CID 28854164) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
PubChem CID28854164
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5/c19-12(20)8-16-14(21)9-3-5-10(6-4-9)17-13-11(18(22)23)2-1-7-15-13/h1-7H,8H2,(H,15,17)(H,16,21)(H,19,20)
InChIKeySWWSBUHTRUCLNH-UHFFFAOYSA-N
XLogP1.55
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.55
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

2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366402
ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
CID 160882422
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
CID 133275173
2-[(3-nitro-2-pyridinyl)amino]oxyacetic acid
CID 115572218
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
CID 67021570
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
CID 69163328

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid (CID 28854164) is 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid?
The InChIKey is SWWSBUHTRUCLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c19-12(20)8-16-14(21)9-3-5-10(6-4-9)17-13-11(18(22)23)2-1-7-15-13/h1-7H,8H2,(H,15,17)(H,16,21)(H,19,20).
What are the key properties of 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid has a molecular weight of 316.27 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 28854164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).