methyl 3-amino-4-(furan-2-carbonylamino)benzoate

C13H12N2O4 — CID 110481051

IUPACmethyl 3-amino-4-(furan-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccco2)c(N)c1
InChIInChI=1S/C13H12N2O4/c1-18-13(17)8-4-5-10(9(14)7-8)15-12(16)11-3-2-6-19-11/h2-7H,14H2,1H3,(H,15,16)
InChIKeyHJHLWKNVSQLDDQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.90
Rot. Bonds3

About methyl 3-amino-4-(furan-2-carbonylamino)benzoate

methyl 3-amino-4-(furan-2-carbonylamino)benzoate (PubChem CID 110481051) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 3-amino-4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(furan-2-carbonylamino)benzoate
PubChem CID110481051
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 3-amino-4-(furan-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccco2)c(N)c1
InChIInChI=1S/C13H12N2O4/c1-18-13(17)8-4-5-10(9(14)7-8)15-12(16)11-3-2-6-19-11/h2-7H,14H2,1H3,(H,15,16)
InChIKeyHJHLWKNVSQLDDQ-UHFFFAOYSA-N
XLogP1.90
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(furan-2-carbonylamino)benzoic acid
CID 63117282
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 4-chloro-2-(furan-2-carbonylamino)benzoate
CID 60630180
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
methyl 3-(furan-2-carbonylcarbamoylamino)benzoate
CID 2806361
N-(4-aminonaphthalen-1-yl)furan-2-carboxamide
CID 54481080
N-(3-amino-2-methylphenyl)furan-2-carboxamide
CID 16775861

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(furan-2-carbonylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(furan-2-carbonylamino)benzoate (CID 110481051) is methyl 3-amino-4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(furan-2-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)c2ccco2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(furan-2-carbonylamino)benzoate?
The InChIKey is HJHLWKNVSQLDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-13(17)8-4-5-10(9(14)7-8)15-12(16)11-3-2-6-19-11/h2-7H,14H2,1H3,(H,15,16).
What are the key properties of methyl 3-amino-4-(furan-2-carbonylamino)benzoate?
methyl 3-amino-4-(furan-2-carbonylamino)benzoate has a molecular weight of 260.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 110481051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).