1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid

C14H15BrN2O2 — CID 114880319

IUPAC1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NCC1(C(=O)O)CCCC1
InChIInChI=1S/C14H15BrN2O2/c15-11-4-3-5-12(10(11)8-16)17-9-14(13(18)19)6-1-2-7-14/h3-5,17H,1-2,6-7,9H2,(H,18,19)
InChIKeyPVXJVRIJZOSTAZ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.38
Rot. Bonds4

About 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid

1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 114880319) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
PubChem CID114880319
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1c(Br)cccc1NCC1(C(=O)O)CCCC1
InChIInChI=1S/C14H15BrN2O2/c15-11-4-3-5-12(10(11)8-16)17-9-14(13(18)19)6-1-2-7-14/h3-5,17H,1-2,6-7,9H2,(H,18,19)
InChIKeyPVXJVRIJZOSTAZ-UHFFFAOYSA-N
XLogP3.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
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-[[(2-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436141
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446443
1-[(2-sulfamoylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436037
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid (CID 114880319) is 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid is N#Cc1c(Br)cccc1NCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is PVXJVRIJZOSTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-11-4-3-5-12(10(11)8-16)17-9-14(13(18)19)6-1-2-7-14/h3-5,17H,1-2,6-7,9H2,(H,18,19).
What are the key properties of 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid?
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114880319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).