2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile

C15H17N3O2 — CID 88902303

IUPAC2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile
SMILESCC1(C)CC(=O)C(=C/C=C/N(CC#N)CC#N)C(=O)C1
InChIInChI=1S/C15H17N3O2/c1-15(2)10-13(19)12(14(20)11-15)4-3-7-18(8-5-16)9-6-17/h3-4,7H,8-11H2,1-2H3/b7-3+
InChIKeyHIRDUWKZJUOPNA-XVNBXDOJSA-N
MW271.32 g/mol
LogP1.73
Rot. Bonds4

About 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile

2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile (PubChem CID 88902303) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile
PubChem CID88902303
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile
SMILESCC1(C)CC(=O)C(=C/C=C/N(CC#N)CC#N)C(=O)C1
InChIInChI=1S/C15H17N3O2/c1-15(2)10-13(19)12(14(20)11-15)4-3-7-18(8-5-16)9-6-17/h3-4,7H,8-11H2,1-2H3/b7-3+
InChIKeyHIRDUWKZJUOPNA-XVNBXDOJSA-N
XLogP1.73
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile with MolForge

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Related Compounds

2-[(2E)-3-(dimethylamino)prop-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 2272896
2-[3,3-Bis(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 13516376
2-(1-Ethyl-2,6-dimethyl-4-pyridinylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 139204133
Pipiquvaqtvkfi-alcczggfsa-
CID 2272894
Atnnzbwwdcaqak-mfdvaspdsa-
CID 21633481
Prxxinpnffmkjv-mdzdmxlpsa-
CID 23266552
2-[3-(Dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 781229
2-[(E)-3-(dimethylamino)-1-hydroxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 40533433
2-[(E)-3-[bis(prop-2-enyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 58175144
2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 58426315
2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 58426317
2-[3-(Dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 59775560

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile (CID 88902303) is 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile is CC1(C)CC(=O)C(=C/C=C/N(CC#N)CC#N)C(=O)C1.
What is the InChIKey of 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile?
The InChIKey is HIRDUWKZJUOPNA-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2)10-13(19)12(14(20)11-15)4-3-7-18(8-5-16)9-6-17/h3-4,7H,8-11H2,1-2H3/b7-3+.
What are the key properties of 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile?
2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[(E)-3-(4,4-dimethyl-2,6-dioxocyclohexylidene)prop-1-enyl]amino]acetonitrile is sourced from PubChem (CID 88902303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).