1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid

C16H20N2O2 — CID 81274418

IUPAC1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCCCCC2)ccc1C#N
InChIInChI=1S/C16H20N2O2/c1-12-10-14(7-6-13(12)11-17)18-16(15(19)20)8-4-2-3-5-9-16/h6-7,10,18H,2-5,8-9H2,1H3,(H,19,20)
InChIKeyRVBVASGGYUXRKZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.46
Rot. Bonds3

About 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid

1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid (PubChem CID 81274418) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
PubChem CID81274418
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCCCCC2)ccc1C#N
InChIInChI=1S/C16H20N2O2/c1-12-10-14(7-6-13(12)11-17)18-16(15(19)20)8-4-2-3-5-9-16/h6-7,10,18H,2-5,8-9H2,1H3,(H,19,20)
InChIKeyRVBVASGGYUXRKZ-UHFFFAOYSA-N
XLogP3.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid (CID 81274418) is 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid is Cc1cc(NC2(C(=O)O)CCCCCC2)ccc1C#N.
What is the InChIKey of 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid?
The InChIKey is RVBVASGGYUXRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-10-14(7-6-13(12)11-17)18-16(15(19)20)8-4-2-3-5-9-16/h6-7,10,18H,2-5,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid?
1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-methylanilino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81274418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).