2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid

C15H12BrNO4 — CID 77034433

IUPAC2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)C=Cc2ccc(Br)o2)c1C(=O)O
InChIInChI=1S/C15H12BrNO4/c1-9-3-2-4-11(14(9)15(19)20)17-13(18)8-6-10-5-7-12(16)21-10/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyHJFGNNYWVNAZGZ-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.70
Rot. Bonds4

About 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid

2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid (PubChem CID 77034433) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid
PubChem CID77034433
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)C=Cc2ccc(Br)o2)c1C(=O)O
InChIInChI=1S/C15H12BrNO4/c1-9-3-2-4-11(14(9)15(19)20)17-13(18)8-6-10-5-7-12(16)21-10/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyHJFGNNYWVNAZGZ-UHFFFAOYSA-N
XLogP3.70
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-6-fluorobenzoic acid
CID 43442729
3-(5-bromofuran-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 3913025
(E)-3-(5-bromofuran-2-yl)-N-(4-chloro-2-methylphenyl)prop-2-enamide
CID 2309603
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
(E)-3-(5-bromofuran-2-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 43034350
2-acetamido-6-methylbenzoic acid
CID 2801400
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357230
2-[(3,5-dibromobenzoyl)amino]-6-methylbenzoic acid
CID 107971461
(E)-3-(5-bromofuran-2-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 2666173
N-[4-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 35865429

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid?
The IUPAC name of 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid (CID 77034433) is 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid?
The canonical SMILES for 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid is Cc1cccc(NC(=O)C=Cc2ccc(Br)o2)c1C(=O)O.
What is the InChIKey of 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid?
The InChIKey is HJFGNNYWVNAZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-9-3-2-4-11(14(9)15(19)20)17-13(18)8-6-10-5-7-12(16)21-10/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid?
2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid has a molecular weight of 350.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid is sourced from PubChem (CID 77034433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).