2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile

C15H20N2O — CID 123957200

IUPAC2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile
SMILESN#CCN(CC1=CCCC=C1)C1CCCCC1=O
InChIInChI=1S/C15H20N2O/c16-10-11-17(12-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18/h2,6-7,14H,1,3-5,8-9,11-12H2
InChIKeyCNSRPBDTHOZHKK-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.60
Rot. Bonds4

About 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile

2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile (PubChem CID 123957200) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile
PubChem CID123957200
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile
SMILESN#CCN(CC1=CCCC=C1)C1CCCCC1=O
InChIInChI=1S/C15H20N2O/c16-10-11-17(12-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18/h2,6-7,14H,1,3-5,8-9,11-12H2
InChIKeyCNSRPBDTHOZHKK-UHFFFAOYSA-N
XLogP2.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,5-dimethyl-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-2-yl]ethanone;ethane
CID 141808424
1-[1,4-dimethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-2-yl]ethanone
CID 141808440
1-[1,4-dimethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-2-yl]ethanone;propane
CID 141835292
1-[1,5-dimethyl-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-2-yl]ethanone;propane
CID 141835299
1-[1,4-dimethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-2-yl]ethanone;ethane
CID 141835302
1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone
CID 143089438
Cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one
CID 156803298
1-[1,5-dimethyl-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-2-yl]ethanone
CID 141808425

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile?
The IUPAC name of 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile (CID 123957200) is 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile?
The canonical SMILES for 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile is N#CCN(CC1=CCCC=C1)C1CCCCC1=O.
What is the InChIKey of 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile?
The InChIKey is CNSRPBDTHOZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c16-10-11-17(12-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18/h2,6-7,14H,1,3-5,8-9,11-12H2.
What are the key properties of 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile?
2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile is sourced from PubChem (CID 123957200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).