1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid

C13H12BrNO4 — CID 120530483

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)C1COc2ccc(Br)cc21
InChIInChI=1S/C13H12BrNO4/c14-7-1-2-10-8(5-7)9(6-19-10)11(16)15-13(3-4-13)12(17)18/h1-2,5,9H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyJLURJCDFSBPTQL-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.66
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid

1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 120530483) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
PubChem CID120530483
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)C1COc2ccc(Br)cc21
InChIInChI=1S/C13H12BrNO4/c14-7-1-2-10-8(5-7)9(6-19-10)11(16)15-13(3-4-13)12(17)18/h1-2,5,9H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyJLURJCDFSBPTQL-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529642
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
CID 120524046
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124614699
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 129398875

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid (CID 120530483) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)C1COc2ccc(Br)cc21.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is JLURJCDFSBPTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-7-1-2-10-8(5-7)9(6-19-10)11(16)15-13(3-4-13)12(17)18/h1-2,5,9H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid?
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120530483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).