1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H9BrN2O3 — CID 107800299

IUPAC1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H9BrN2O3/c13-8-2-1-7(6-14)9(5-8)15-10(16)12(3-4-12)11(17)18/h1-2,5H,3-4H2,(H,15,16)(H,17,18)
InChIKeyYIOKXFITYOJKNH-UHFFFAOYSA-N
MW309.12 g/mol
LogP2.12
Rot. Bonds3

About 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 107800299) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID107800299
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H9BrN2O3/c13-8-2-1-7(6-14)9(5-8)15-10(16)12(3-4-12)11(17)18/h1-2,5H,3-4H2,(H,15,16)(H,17,18)
InChIKeyYIOKXFITYOJKNH-UHFFFAOYSA-N
XLogP2.12
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799
1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 107798245
N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
CID 104880272
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-(azetidin-3-yl)-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798290
2-[1-(aminomethyl)cyclobutyl]-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798155
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
1-N'-(2-cyanophenyl)-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108980627

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 107800299) is 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(Br)cc1NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YIOKXFITYOJKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-8-2-1-7(6-14)9(5-8)15-10(16)12(3-4-12)11(17)18/h1-2,5H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 309.12 g/mol, XLogP of 2.12, 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-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107800299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).