2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile

C11H13NO — CID 130031603

IUPAC2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile
SMILESC#CCC1(C#N)CCCCCC1=O
InChIInChI=1S/C11H13NO/c1-2-7-11(9-12)8-5-3-4-6-10(11)13/h1H,3-8H2
InChIKeySCGLRUQPPVNGCF-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.05
Rot. Bonds1

About 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile

2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile (PubChem CID 130031603) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile
PubChem CID130031603
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile
SMILESC#CCC1(C#N)CCCCCC1=O
InChIInChI=1S/C11H13NO/c1-2-7-11(9-12)8-5-3-4-6-10(11)13/h1H,3-8H2
InChIKeySCGLRUQPPVNGCF-UHFFFAOYSA-N
XLogP2.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile?
The IUPAC name of 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile (CID 130031603) is 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile is C#CCC1(C#N)CCCCCC1=O.
What is the InChIKey of 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile?
The InChIKey is SCGLRUQPPVNGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-7-11(9-12)8-5-3-4-6-10(11)13/h1H,3-8H2.
What are the key properties of 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile?
2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile is sourced from PubChem (CID 130031603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).