1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid

C15H17ClN2O2 — CID 63082412

IUPAC1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-6-5-11(10-17)13(9-12)18-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H,19,20)
InChIKeyXPBCZJLAFZOTEG-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.80
Rot. Bonds3

About 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid

1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid (PubChem CID 63082412) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
PubChem CID63082412
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-6-5-11(10-17)13(9-12)18-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H,19,20)
InChIKeyXPBCZJLAFZOTEG-UHFFFAOYSA-N
XLogP3.80
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
CID 79846241
1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
CID 63082238
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
CID 81274418
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
2-(1-aminocyclohexyl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64684415

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid (CID 63082412) is 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid is N#Cc1ccc(Cl)cc1NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid?
The InChIKey is XPBCZJLAFZOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-12-6-5-11(10-17)13(9-12)18-15(14(19)20)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H,19,20).
What are the key properties of 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid?
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid has a molecular weight of 292.77 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63082412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).