3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione

C14H10N4O3 — CID 54007806

IUPAC3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESNc1c(Nc2cccc(C(=O)c3cnc[nH]3)c2)c(=O)c1=O
InChIInChI=1S/C14H10N4O3/c15-10-11(14(21)13(10)20)18-8-3-1-2-7(4-8)12(19)9-5-16-6-17-9/h1-6,18H,15H2,(H,16,17)
InChIKeyKQCVVYACWMSZCP-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.56
Rot. Bonds4

About 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 54007806) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID54007806
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESNc1c(Nc2cccc(C(=O)c3cnc[nH]3)c2)c(=O)c1=O
InChIInChI=1S/C14H10N4O3/c15-10-11(14(21)13(10)20)18-8-3-1-2-7(4-8)12(19)9-5-16-6-17-9/h1-6,18H,15H2,(H,16,17)
InChIKeyKQCVVYACWMSZCP-UHFFFAOYSA-N
XLogP0.56
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-(1H-imidazol-5-yl)methanone
CID 3851790
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
CID 117003485
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
[2-(3-bromoanilino)-1H-imidazol-5-yl]-(3-fluorophenyl)methanone
CID 155548883
3-[(5-aminopyrazin-2-yl)amino]benzamide
CID 114003795
1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
3-[(3-amino-2-oxochromen-4-yl)amino]benzoate
CID 4200246
1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone
CID 93208856
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione (CID 54007806) is 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione is Nc1c(Nc2cccc(C(=O)c3cnc[nH]3)c2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is KQCVVYACWMSZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c15-10-11(14(21)13(10)20)18-8-3-1-2-7(4-8)12(19)9-5-16-6-17-9/h1-6,18H,15H2,(H,16,17).
What are the key properties of 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 282.26 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(1H-imidazole-5-carbonyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 54007806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).