1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid

C11H9BrN2O2 — CID 114890162

IUPAC1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC1(C(=O)O)CC1
InChIInChI=1S/C11H9BrN2O2/c12-8-1-2-9(7(5-8)6-13)14-11(3-4-11)10(15)16/h1-2,5,14H,3-4H2,(H,15,16)
InChIKeyMHNYHRKPHYAIDZ-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.35
Rot. Bonds3

About 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid

1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid (PubChem CID 114890162) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
PubChem CID114890162
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC1(C(=O)O)CC1
InChIInChI=1S/C11H9BrN2O2/c12-8-1-2-9(7(5-8)6-13)14-11(3-4-11)10(15)16/h1-2,5,14H,3-4H2,(H,15,16)
InChIKeyMHNYHRKPHYAIDZ-UHFFFAOYSA-N
XLogP2.35
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
CID 103261886
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
(4-bromo-2-cyanophenyl)urea
CID 82708837
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid (CID 114890162) is 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid is N#Cc1cc(Br)ccc1NC1(C(=O)O)CC1.
What is the InChIKey of 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
The InChIKey is MHNYHRKPHYAIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-8-1-2-9(7(5-8)6-13)14-11(3-4-11)10(15)16/h1-2,5,14H,3-4H2,(H,15,16).
What are the key properties of 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid?
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114890162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).