(4S)-7-chloro-4-methylazepine-4-carbonitrile

C8H7ClN2 — CID 143965488

IUPAC(4S)-7-chloro-4-methylazepine-4-carbonitrile
SMILESC[C@@]1(C#N)C=CN=C(Cl)C=C1
InChIInChI=1S/C8H7ClN2/c1-8(6-10)3-2-7(9)11-5-4-8/h2-5H,1H3/t8-/m0/s1
InChIKeyBURWNDYIMWXUGT-QMMMGPOBSA-N
MW166.61 g/mol
LogP2.24
Rot. Bonds

About (4S)-7-chloro-4-methylazepine-4-carbonitrile

(4S)-7-chloro-4-methylazepine-4-carbonitrile (PubChem CID 143965488) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is (4S)-7-chloro-4-methylazepine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-7-chloro-4-methylazepine-4-carbonitrile
PubChem CID143965488
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name(4S)-7-chloro-4-methylazepine-4-carbonitrile
SMILESC[C@@]1(C#N)C=CN=C(Cl)C=C1
InChIInChI=1S/C8H7ClN2/c1-8(6-10)3-2-7(9)11-5-4-8/h2-5H,1H3/t8-/m0/s1
InChIKeyBURWNDYIMWXUGT-QMMMGPOBSA-N
XLogP2.24
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Chloro-4,4-dimethylazepine
CID 91541606
6-chloro-3-methyl-2H-pyridine-3-carbonitrile
CID 146278367

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-4-methylazepine-4-carbonitrile?
The IUPAC name of (4S)-7-chloro-4-methylazepine-4-carbonitrile (CID 143965488) is (4S)-7-chloro-4-methylazepine-4-carbonitrile.
What is the SMILES notation for (4S)-7-chloro-4-methylazepine-4-carbonitrile?
The canonical SMILES for (4S)-7-chloro-4-methylazepine-4-carbonitrile is C[C@@]1(C#N)C=CN=C(Cl)C=C1.
What is the InChIKey of (4S)-7-chloro-4-methylazepine-4-carbonitrile?
The InChIKey is BURWNDYIMWXUGT-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H7ClN2/c1-8(6-10)3-2-7(9)11-5-4-8/h2-5H,1H3/t8-/m0/s1.
What are the key properties of (4S)-7-chloro-4-methylazepine-4-carbonitrile?
(4S)-7-chloro-4-methylazepine-4-carbonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-4-methylazepine-4-carbonitrile is sourced from PubChem (CID 143965488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).