[(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide

C13H13N3 — CID 163864159

IUPAC[(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC/C(C#N)=C1/C=C(C)/C(=N/C#N)C=C1C
InChIInChI=1S/C13H13N3/c1-4-11(7-14)12-5-10(3)13(16-8-15)6-9(12)2/h5-6H,4H2,1-3H3/b12-11+,16-13+
InChIKeyPFDXULSTBMYVQQ-VUWKKMCJSA-N
MW211.27 g/mol
LogP3.04
Rot. Bonds1

About [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide

[(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 163864159) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID163864159
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name[(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC/C(C#N)=C1/C=C(C)/C(=N/C#N)C=C1C
InChIInChI=1S/C13H13N3/c1-4-11(7-14)12-5-10(3)13(16-8-15)6-9(12)2/h5-6H,4H2,1-3H3/b12-11+,16-13+
InChIKeyPFDXULSTBMYVQQ-VUWKKMCJSA-N
XLogP3.04
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(7Z)-8,9-dicyano-2-(C-cyano-N-methylcarbonimidoyl)-9-methyliminonona-1,3,5,7-tetraenylidene]azanide
CID 59086722
3,4,6-trimethyl-2H-pyridin-2-ide-5-carbonitrile;yttrium
CID 59297075
[8,9-dicyano-2-(C-cyano-N-methylcarbonimidoyl)-9-methyliminonona-1,3,5,7-tetraenylidene]azanide
CID 72512162
2-(2,6-dimethyl-3H-pyridin-4-ylidene)propanedinitrile
CID 91110057
(E)-2-ethenyl-4-methyliminopent-2-enenitrile
CID 117783478
(Z)-2-methylidene-5-methyliminohex-3-enenitrile
CID 117783479
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
4-Ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile
CID 123945901
(3Z,5E,8E,11Z)-3,6,9-trimethyl-2-methylidene-7-methyliminotetradeca-3,5,8,11-tetraenenitrile
CID 126491160
(4Z)-6-methyl-3-methyliminohepta-4,6-dienenitrile
CID 132037222

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide (CID 163864159) is [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide is CC/C(C#N)=C1/C=C(C)/C(=N/C#N)C=C1C.
What is the InChIKey of [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is PFDXULSTBMYVQQ-VUWKKMCJSA-N. The full InChI is InChI=1S/C13H13N3/c1-4-11(7-14)12-5-10(3)13(16-8-15)6-9(12)2/h5-6H,4H2,1-3H3/b12-11+,16-13+.
What are the key properties of [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide?
[(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 211.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(1-cyanopropylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 163864159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).