3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid

C15H12N4O5 — CID 10426618

IUPAC3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N4O5/c20-14(21)11-2-1-3-12(8-11)17-15(22)18-16-9-10-4-6-13(7-5-10)19(23)24/h1-9H,(H,20,21)(H2,17,18,22)/b16-9+
InChIKeyUNFPXXMZBNFACO-CXUHLZMHSA-N
MW328.28 g/mol
LogP2.45
Rot. Bonds5

About 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid

3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid (PubChem CID 10426618) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid
PubChem CID10426618
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC Name3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N4O5/c20-14(21)11-2-1-3-12(8-11)17-15(22)18-16-9-10-4-6-13(7-5-10)19(23)24/h1-9H,(H,20,21)(H2,17,18,22)/b16-9+
InChIKeyUNFPXXMZBNFACO-CXUHLZMHSA-N
XLogP2.45
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-nitrophenyl)urea
CID 10543618
1-(3-chlorophenyl)-3-[(3-nitrophenyl)methylideneamino]urea
CID 19168555
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
2-hydroxy-N-[(E)-(4-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 6881941
N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 135775232
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596969
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid (CID 10426618) is 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid is O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid?
The InChIKey is UNFPXXMZBNFACO-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N4O5/c20-14(21)11-2-1-3-12(8-11)17-15(22)18-16-9-10-4-6-13(7-5-10)19(23)24/h1-9H,(H,20,21)(H2,17,18,22)/b16-9+.
What are the key properties of 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid?
3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid has a molecular weight of 328.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(4-nitrophenyl)methylideneamino]carbamoylamino]benzoic acid is sourced from PubChem (CID 10426618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).