(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile

C11H13N3 — CID 168972677

IUPAC(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile
SMILESC=C(C#N)/C=C(C#N)\N=C(/C)CCC
InChIInChI=1S/C11H13N3/c1-4-5-10(3)14-11(8-13)6-9(2)7-12/h6H,2,4-5H2,1,3H3/b11-6-,14-10+
InChIKeyVNDRJLBJJKSJDU-HNPFEXMKSA-N
MW187.25 g/mol
LogP2.73
Rot. Bonds4

About (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile

(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile (PubChem CID 168972677) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile.

Molecular Properties

Compound Name(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile
PubChem CID168972677
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile
SMILESC=C(C#N)/C=C(C#N)\N=C(/C)CCC
InChIInChI=1S/C11H13N3/c1-4-5-10(3)14-11(8-13)6-9(2)7-12/h6H,2,4-5H2,1,3H3/b11-6-,14-10+
InChIKeyVNDRJLBJJKSJDU-HNPFEXMKSA-N
XLogP2.73
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-fluoro-2-methyl-4H-cyclohepta[b]pyridine-7-carbonitrile
CID 170178064
(E)-3-fluoro-2-methylidene-4-(pentan-2-ylideneamino)pent-3-enenitrile
CID 168972414
(2Z)-2-(pentan-2-ylideneamino)-4-(trifluoromethyl)penta-2,4-dienenitrile
CID 168972567
(Z)-3-fluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
CID 168972642
N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide
CID 91044419
2-(2,6-dimethyl-3H-pyridin-4-ylidene)propanedinitrile
CID 91110057
7-Propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile
CID 123390359
(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
CID 126661668
2-Methylidene-5-propylpyrrole-3-carbonitrile
CID 135248170
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile;propane
CID 142562020
N-[(2Z)-4-methylpenta-2,4-dien-2-yl]pentan-2-imine
CID 155084337

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile?
The IUPAC name of (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile (CID 168972677) is (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile.
What is the SMILES notation for (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile?
The canonical SMILES for (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile is C=C(C#N)/C=C(C#N)\N=C(/C)CCC.
What is the InChIKey of (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile?
The InChIKey is VNDRJLBJJKSJDU-HNPFEXMKSA-N. The full InChI is InChI=1S/C11H13N3/c1-4-5-10(3)14-11(8-13)6-9(2)7-12/h6H,2,4-5H2,1,3H3/b11-6-,14-10+.
What are the key properties of (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile?
(Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile has a molecular weight of 187.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylidene-2-(pentan-2-ylideneamino)pent-2-enedinitrile is sourced from PubChem (CID 168972677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).