cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12BrNO3 — CID 93320575

IUPACcis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1Br
InChIInChI=1S/C12H12BrNO3/c1-6-4-7(2-3-10(6)13)14-11(15)8-5-9(8)12(16)17/h2-4,8-9H,5H2,1H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeySHPRRULHUYIGRH-BDAKNGLRSA-N
MW298.14 g/mol
LogP2.42
Rot. Bonds3

About cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93320575) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93320575
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namecis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1Br
InChIInChI=1S/C12H12BrNO3/c1-6-4-7(2-3-10(6)13)14-11(15)8-5-9(8)12(16)17/h2-4,8-9H,5H2,1H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeySHPRRULHUYIGRH-BDAKNGLRSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657
2-N-(4-bromo-3-methylphenyl)-1-N,1-N-diethylcyclopropane-1,2-dicarboxamide
CID 109139379
N-(4-bromo-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382988
2-N-(4-bromo-3-methylphenyl)-1-N-butyl-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109140206
N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide
CID 78910053
2-[(4-bromo-3-fluorophenyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511906
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
N-(4-bromo-3-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583700
2-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792514
4-methyl-2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390370
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93320575) is cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)ccc1Br.
What is the InChIKey of cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SHPRRULHUYIGRH-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6-4-7(2-3-10(6)13)14-11(15)8-5-9(8)12(16)17/h2-4,8-9H,5H2,1H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93320575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).