3-amino-4-(furan-2-carbonylamino)benzoic acid

C12H10N2O4 — CID 63117282

IUPAC3-amino-4-(furan-2-carbonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1ccco1
InChIInChI=1S/C12H10N2O4/c13-8-6-7(12(16)17)3-4-9(8)14-11(15)10-2-1-5-18-10/h1-6H,13H2,(H,14,15)(H,16,17)
InChIKeyXNBRPYKIBJBVEB-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.81
Rot. Bonds3

About 3-amino-4-(furan-2-carbonylamino)benzoic acid

3-amino-4-(furan-2-carbonylamino)benzoic acid (PubChem CID 63117282) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-amino-4-(furan-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(furan-2-carbonylamino)benzoic acid
PubChem CID63117282
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-amino-4-(furan-2-carbonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1ccco1
InChIInChI=1S/C12H10N2O4/c13-8-6-7(12(16)17)3-4-9(8)14-11(15)10-2-1-5-18-10/h1-6H,13H2,(H,14,15)(H,16,17)
InChIKeyXNBRPYKIBJBVEB-UHFFFAOYSA-N
XLogP1.81
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(furan-2-carbonylamino)benzoate
CID 110481051
3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
CID 107687661
5-chloro-2-(furan-2-carbonylamino)benzoic acid
CID 16777457
N-(4-aminonaphthalen-1-yl)furan-2-carboxamide
CID 54481080
3-amino-4-[(2-hydroxybenzoyl)amino]benzoic acid
CID 63117270
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 43548190
3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid
CID 63117144
N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3105425
N-(2,6-diamino-3-pyridinyl)furan-2-carboxamide
CID 110178922
3,5-dichloro-4-(furan-2-carbonylamino)benzoic acid
CID 82830924
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
N-(3-amino-2-methylphenyl)furan-2-carboxamide
CID 16775861

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(furan-2-carbonylamino)benzoic acid?
The IUPAC name of 3-amino-4-(furan-2-carbonylamino)benzoic acid (CID 63117282) is 3-amino-4-(furan-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(furan-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(furan-2-carbonylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)c1ccco1.
What is the InChIKey of 3-amino-4-(furan-2-carbonylamino)benzoic acid?
The InChIKey is XNBRPYKIBJBVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-8-6-7(12(16)17)3-4-9(8)14-11(15)10-2-1-5-18-10/h1-6H,13H2,(H,14,15)(H,16,17).
What are the key properties of 3-amino-4-(furan-2-carbonylamino)benzoic acid?
3-amino-4-(furan-2-carbonylamino)benzoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(furan-2-carbonylamino)benzoic acid is sourced from PubChem (CID 63117282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).