(4R)-azepane-4-carbonitrile;hydrochloride

C7H13ClN2 — CID 171641118

IUPAC(4R)-azepane-4-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCNCC1
InChIInChI=1S/C7H12N2.ClH/c8-6-7-2-1-4-9-5-3-7;/h7,9H,1-5H2;1H/t7-;/m1./s1
InChIKeyQZHKNHPCRQRUCB-OGFXRTJISA-N
MW160.65 g/mol
LogP1.32
Rot. Bonds

About (4R)-azepane-4-carbonitrile;hydrochloride

(4R)-azepane-4-carbonitrile;hydrochloride (PubChem CID 171641118) has the molecular formula C7H13ClN2 and a molecular weight of 160.65 g/mol. Its IUPAC name is (4R)-azepane-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(4R)-azepane-4-carbonitrile;hydrochloride
PubChem CID171641118
Molecular FormulaC7H13ClN2
Molecular Weight160.65 g/mol
Exact Mass160.08
IUPAC Name(4R)-azepane-4-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCNCC1
InChIInChI=1S/C7H12N2.ClH/c8-6-7-2-1-4-9-5-3-7;/h7,9H,1-5H2;1H/t7-;/m1./s1
InChIKeyQZHKNHPCRQRUCB-OGFXRTJISA-N
XLogP1.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.65
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-azepane-4-carbonitrile;hydrochloride?
The IUPAC name of (4R)-azepane-4-carbonitrile;hydrochloride (CID 171641118) is (4R)-azepane-4-carbonitrile;hydrochloride.
What is the SMILES notation for (4R)-azepane-4-carbonitrile;hydrochloride?
The canonical SMILES for (4R)-azepane-4-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CCCNCC1.
What is the InChIKey of (4R)-azepane-4-carbonitrile;hydrochloride?
The InChIKey is QZHKNHPCRQRUCB-OGFXRTJISA-N. The full InChI is InChI=1S/C7H12N2.ClH/c8-6-7-2-1-4-9-5-3-7;/h7,9H,1-5H2;1H/t7-;/m1./s1.
What are the key properties of (4R)-azepane-4-carbonitrile;hydrochloride?
(4R)-azepane-4-carbonitrile;hydrochloride has a molecular weight of 160.65 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-azepane-4-carbonitrile;hydrochloride is sourced from PubChem (CID 171641118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).