1-propan-2-ylazepane-4-carbonitrile

C10H18N2 — CID 64989162

IUPAC1-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)N1CCCC(C#N)CC1
InChIInChI=1S/C10H18N2/c1-9(2)12-6-3-4-10(8-11)5-7-12/h9-10H,3-7H2,1-2H3
InChIKeyAEYWXNJFVWJLAK-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.02
Rot. Bonds1

About 1-propan-2-ylazepane-4-carbonitrile

1-propan-2-ylazepane-4-carbonitrile (PubChem CID 64989162) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-propan-2-ylazepane-4-carbonitrile.

Molecular Properties

Compound Name1-propan-2-ylazepane-4-carbonitrile
PubChem CID64989162
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)N1CCCC(C#N)CC1
InChIInChI=1S/C10H18N2/c1-9(2)12-6-3-4-10(8-11)5-7-12/h9-10H,3-7H2,1-2H3
InChIKeyAEYWXNJFVWJLAK-UHFFFAOYSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylazepane-4-carbonitrile?
The IUPAC name of 1-propan-2-ylazepane-4-carbonitrile (CID 64989162) is 1-propan-2-ylazepane-4-carbonitrile.
What is the SMILES notation for 1-propan-2-ylazepane-4-carbonitrile?
The canonical SMILES for 1-propan-2-ylazepane-4-carbonitrile is CC(C)N1CCCC(C#N)CC1.
What is the InChIKey of 1-propan-2-ylazepane-4-carbonitrile?
The InChIKey is AEYWXNJFVWJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-9(2)12-6-3-4-10(8-11)5-7-12/h9-10H,3-7H2,1-2H3.
What are the key properties of 1-propan-2-ylazepane-4-carbonitrile?
1-propan-2-ylazepane-4-carbonitrile has a molecular weight of 166.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazepane-4-carbonitrile is sourced from PubChem (CID 64989162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).