1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid

C15H17BrN2O2 — CID 114901165

IUPAC1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17BrN2O2/c16-12-5-4-11(9-17)13(8-12)18-10-15(14(19)20)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,10H2,(H,19,20)
InChIKeyNBYSFILQTABSAP-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.77
Rot. Bonds4

About 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid

1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 114901165) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID114901165
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17BrN2O2/c16-12-5-4-11(9-17)13(8-12)18-10-15(14(19)20)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,10H2,(H,19,20)
InChIKeyNBYSFILQTABSAP-UHFFFAOYSA-N
XLogP3.77
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.77
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-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
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-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 107798245
1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890256
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid (CID 114901165) is 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid is N#Cc1ccc(Br)cc1NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NBYSFILQTABSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-12-5-4-11(9-17)13(8-12)18-10-15(14(19)20)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,10H2,(H,19,20).
What are the key properties of 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).