2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C13H11N3O4 — CID 97312608

IUPAC2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESNC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C13H11N3O4/c14-13(19)16-15-7-8-5-6-11(20-8)9-3-1-2-4-10(9)12(17)18/h1-7H,(H,17,18)(H3,14,16,19)/b15-7+
InChIKeyLQKWJZYIEQIJBV-VIZOYTHASA-N
MW273.25 g/mol
LogP1.65
Rot. Bonds4

About 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid

2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 97312608) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID97312608
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESNC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C13H11N3O4/c14-13(19)16-15-7-8-5-6-11(20-8)9-3-1-2-4-10(9)12(17)18/h1-7H,(H,17,18)(H3,14,16,19)/b15-7+
InChIKeyLQKWJZYIEQIJBV-VIZOYTHASA-N
XLogP1.65
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
2-[5-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126269614
2-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126269619
[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]urea
CID 5412189
2-[5-[(Z)-(furan-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 5427044
2-[5-[(thiophene-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 921616
2-[5-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 5419728
[(Z)-(5-naphthalen-1-ylfuran-2-yl)methylideneamino]urea
CID 30105868
2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3122084
[(E)-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
CID 126206866
5-[(2E)-2-[[5-(2-carboxyphenyl)furan-2-yl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 126223635

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 97312608) is 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid is NC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is LQKWJZYIEQIJBV-VIZOYTHASA-N. The full InChI is InChI=1S/C13H11N3O4/c14-13(19)16-15-7-8-5-6-11(20-8)9-3-1-2-4-10(9)12(17)18/h1-7H,(H,17,18)(H3,14,16,19)/b15-7+.
What are the key properties of 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 97312608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).