1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid

C13H13BrN2O2 — CID 114890255

IUPAC1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H13BrN2O2/c14-10-2-3-11(9(6-10)7-15)16-8-13(12(17)18)4-1-5-13/h2-3,6,16H,1,4-5,8H2,(H,17,18)
InChIKeyFWLSMPAJNHRHNL-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.99
Rot. Bonds4

About 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid

1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 114890255) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID114890255
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H13BrN2O2/c14-10-2-3-11(9(6-10)7-15)16-8-13(12(17)18)4-1-5-13/h2-3,6,16H,1,4-5,8H2,(H,17,18)
InChIKeyFWLSMPAJNHRHNL-UHFFFAOYSA-N
XLogP2.99
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890256
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(aminomethyl)-N-(4-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 82708785
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
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)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid (CID 114890255) is 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid is N#Cc1cc(Br)ccc1NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is FWLSMPAJNHRHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-10-2-3-11(9(6-10)7-15)16-8-13(12(17)18)4-1-5-13/h2-3,6,16H,1,4-5,8H2,(H,17,18).
What are the key properties of 1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 2.99, 4 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)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114890255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).