(4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile

C10H12ClNO — CID 144554325

IUPAC(4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile
SMILESC=C(OC)/C(C)=C(/Cl)C(=C)CC#N
InChIInChI=1S/C10H12ClNO/c1-7(5-6-12)10(11)8(2)9(3)13-4/h1,3,5H2,2,4H3/b10-8+
InChIKeyQVJNBHIMKCFGSB-CSKARUKUSA-N
MW197.66 g/mol
LogP3.13
Rot. Bonds4

About (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile

(4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile (PubChem CID 144554325) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile.

Molecular Properties

Compound Name(4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile
PubChem CID144554325
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name(4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile
SMILESC=C(OC)/C(C)=C(/Cl)C(=C)CC#N
InChIInChI=1S/C10H12ClNO/c1-7(5-6-12)10(11)8(2)9(3)13-4/h1,3,5H2,2,4H3/b10-8+
InChIKeyQVJNBHIMKCFGSB-CSKARUKUSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile?
The IUPAC name of (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile (CID 144554325) is (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile.
What is the SMILES notation for (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile?
The canonical SMILES for (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile is C=C(OC)/C(C)=C(/Cl)C(=C)CC#N.
What is the InChIKey of (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile?
The InChIKey is QVJNBHIMKCFGSB-CSKARUKUSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-7(5-6-12)10(11)8(2)9(3)13-4/h1,3,5H2,2,4H3/b10-8+.
What are the key properties of (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile?
(4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile has a molecular weight of 197.66 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-chloro-6-methoxy-5-methyl-3-methylidenehepta-4,6-dienenitrile is sourced from PubChem (CID 144554325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).