(1S)-cyclohexa-2,4-diene-1-carbonitrile

C7H7N — CID 12679824

IUPAC(1S)-cyclohexa-2,4-diene-1-carbonitrile
SMILESN#C[C@@H]1C=CC=CC1
InChIInChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h1-4,7H,5H2/t7-/m1/s1
InChIKeyNJAXHGAHWKKQRL-SSDOTTSWSA-N
MW105.14 g/mol
LogP1.64
Rot. Bonds

About (1S)-cyclohexa-2,4-diene-1-carbonitrile

(1S)-cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 12679824) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is (1S)-cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-cyclohexa-2,4-diene-1-carbonitrile
PubChem CID12679824
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name(1S)-cyclohexa-2,4-diene-1-carbonitrile
SMILESN#C[C@@H]1C=CC=CC1
InChIInChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h1-4,7H,5H2/t7-/m1/s1
InChIKeyNJAXHGAHWKKQRL-SSDOTTSWSA-N
XLogP1.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of (1S)-cyclohexa-2,4-diene-1-carbonitrile (CID 12679824) is (1S)-cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for (1S)-cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for (1S)-cyclohexa-2,4-diene-1-carbonitrile is N#C[C@@H]1C=CC=CC1.
What is the InChIKey of (1S)-cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is NJAXHGAHWKKQRL-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h1-4,7H,5H2/t7-/m1/s1.
What are the key properties of (1S)-cyclohexa-2,4-diene-1-carbonitrile?
(1S)-cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 105.14 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 12679824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).