2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile

C15H18N2 — CID 123782891

IUPAC2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
SMILESCC=C(C=CCC)C1=NC=C(CC#N)C=CC1
InChIInChI=1S/C15H18N2/c1-3-5-8-14(4-2)15-9-6-7-13(10-11-16)12-17-15/h4-8,12H,3,9-10H2,1-2H3
InChIKeyMGASWSYNNUSKIB-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.10
Rot. Bonds4

About 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile

2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile (PubChem CID 123782891) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
PubChem CID123782891
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
SMILESCC=C(C=CCC)C1=NC=C(CC#N)C=CC1
InChIInChI=1S/C15H18N2/c1-3-5-8-14(4-2)15-9-6-7-13(10-11-16)12-17-15/h4-8,12H,3,9-10H2,1-2H3
InChIKeyMGASWSYNNUSKIB-UHFFFAOYSA-N
XLogP4.10
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4H-cyclohepta[b]pyridine-3-carbonitrile
CID 90043265
2-ethenyl-6-methyl-3H-azepine
CID 91168034
2-methyl-3H-azepine-5-carbonitrile
CID 123166786
2-Ethyl-3-methylidene-6-prop-1-en-2-ylazepine
CID 123171632
2,4-Dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene
CID 123514901
5-Methylidene-2-propan-2-yl-6-prop-2-enylazepine
CID 123526624
4-ethyl-3H-azepine-2-carbonitrile
CID 123561583
(3Z,5E,8E,11Z)-3,6,9-trimethyl-2-methylidene-7-methyliminotetradeca-3,5,8,11-tetraenenitrile
CID 126491160
7-methyl-4H-azepine-6-carbonitrile
CID 129196364
(1Z,5Z)-3-N,6-dimethyl-1-N,4-dimethylidenenona-1,5-diene-1,3-diimine
CID 130243187
(4Z)-6-methyl-3-methyliminohepta-4,6-dienenitrile
CID 132037222
6-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]imino-4H-pyridine-2-carbonitrile
CID 132239983

Frequently Asked Questions

What is the IUPAC name of 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile?
The IUPAC name of 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile (CID 123782891) is 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile.
What is the SMILES notation for 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile?
The canonical SMILES for 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile is CC=C(C=CCC)C1=NC=C(CC#N)C=CC1.
What is the InChIKey of 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile?
The InChIKey is MGASWSYNNUSKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-3-5-8-14(4-2)15-9-6-7-13(10-11-16)12-17-15/h4-8,12H,3,9-10H2,1-2H3.
What are the key properties of 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile?
2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile has a molecular weight of 226.32 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile is sourced from PubChem (CID 123782891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).