(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile

C10H16N2 — CID 123328094

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
SMILESCCCC/C=C(C#N)\C(C)=N\C
InChIInChI=1S/C10H16N2/c1-4-5-6-7-10(8-11)9(2)12-3/h7H,4-6H2,1-3H3/b10-7-,12-9+
InChIKeyBFSOWMOAPRQYRZ-PWZCAXEFSA-N
MW164.25 g/mol
LogP2.72
Rot. Bonds4

About (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile

(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile (PubChem CID 123328094) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
PubChem CID123328094
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
SMILESCCCC/C=C(C#N)\C(C)=N\C
InChIInChI=1S/C10H16N2/c1-4-5-6-7-10(8-11)9(2)12-3/h7H,4-6H2,1-3H3/b10-7-,12-9+
InChIKeyBFSOWMOAPRQYRZ-PWZCAXEFSA-N
XLogP2.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
CID 123939725
2,6-Dimethyl-2,3-dihydropyridine-3,5-dicarbonitrile
CID 123442377
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
(2Z)-2-(cyclopropylmethylidene)-3-methyliminobutanenitrile
CID 123749393
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile
CID 123918081
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
6-Ethyl-2,5-dihydropyridine-3-carbonitrile
CID 123995203
(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
3,6-Dimethyl-2,3-dihydropyridine-5-carbonitrile
CID 137427570
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile (CID 123328094) is (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile is CCCC/C=C(C#N)\C(C)=N\C.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile?
The InChIKey is BFSOWMOAPRQYRZ-PWZCAXEFSA-N. The full InChI is InChI=1S/C10H16N2/c1-4-5-6-7-10(8-11)9(2)12-3/h7H,4-6H2,1-3H3/b10-7-,12-9+.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile?
(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile has a molecular weight of 164.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile is sourced from PubChem (CID 123328094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).