1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile

C11H18ClN — CID 65090781

IUPAC1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile
SMILESCC(C)C1CCCC(Cl)(C#N)CC1
InChIInChI=1S/C11H18ClN/c1-9(2)10-4-3-6-11(12,8-13)7-5-10/h9-10H,3-7H2,1-2H3
InChIKeyIVRBLYFSPQPWIH-UHFFFAOYSA-N
MW199.72 g/mol
LogP3.72
Rot. Bonds1

About 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile

1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile (PubChem CID 65090781) has the molecular formula C11H18ClN and a molecular weight of 199.72 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile
PubChem CID65090781
Molecular FormulaC11H18ClN
Molecular Weight199.72 g/mol
Exact Mass199.11
IUPAC Name1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile
SMILESCC(C)C1CCCC(Cl)(C#N)CC1
InChIInChI=1S/C11H18ClN/c1-9(2)10-4-3-6-11(12,8-13)7-5-10/h9-10H,3-7H2,1-2H3
InChIKeyIVRBLYFSPQPWIH-UHFFFAOYSA-N
XLogP3.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.72
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile?
The IUPAC name of 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile (CID 65090781) is 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile is CC(C)C1CCCC(Cl)(C#N)CC1.
What is the InChIKey of 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile?
The InChIKey is IVRBLYFSPQPWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN/c1-9(2)10-4-3-6-11(12,8-13)7-5-10/h9-10H,3-7H2,1-2H3.
What are the key properties of 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile?
1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile has a molecular weight of 199.72 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propan-2-ylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65090781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).