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

C12H10BrN3O3 — CID 107799799

IUPAC1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C12H10BrN3O3/c13-8-2-1-7(6-14)9(5-8)15-11(19)16-12(3-4-12)10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyZYZKWGYMGFAKJT-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.06
Rot. Bonds3

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

1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 107799799) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID107799799
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C12H10BrN3O3/c13-8-2-1-7(6-14)9(5-8)15-11(19)16-12(3-4-12)10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyZYZKWGYMGFAKJT-UHFFFAOYSA-N
XLogP2.06
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107800299
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (CID 107799799) is 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is N#Cc1ccc(Br)cc1NC(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is ZYZKWGYMGFAKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-8-2-1-7(6-14)9(5-8)15-11(19)16-12(3-4-12)10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 324.13 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107799799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).