(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile

C19H18N4O2 — CID 56668432

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nc3cc(C)c(C)cc3n2)cc1OC
InChIInChI=1S/C19H18N4O2/c1-12-7-16-17(8-13(12)2)22-23(21-16)15(11-20)9-14-5-6-18(24-3)19(10-14)25-4/h5-10H,1-4H3/b15-9+
InChIKeyWOZDNMDGWZKZKE-OQLLNIDSSA-N
MW334.38 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile

(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile (PubChem CID 56668432) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile
PubChem CID56668432
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nc3cc(C)c(C)cc3n2)cc1OC
InChIInChI=1S/C19H18N4O2/c1-12-7-16-17(8-13(12)2)22-23(21-16)15(11-20)9-14-5-6-18(24-3)19(10-14)25-4/h5-10H,1-4H3/b15-9+
InChIKeyWOZDNMDGWZKZKE-OQLLNIDSSA-N
XLogP3.59
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(benzotriazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 6474816
3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile
CID 3773850
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47073004
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 27035934

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile (CID 56668432) is (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)n2nc3cc(C)c(C)cc3n2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile?
The InChIKey is WOZDNMDGWZKZKE-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-7-16-17(8-13(12)2)22-23(21-16)15(11-20)9-14-5-6-18(24-3)19(10-14)25-4/h5-10H,1-4H3/b15-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile?
(E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile has a molecular weight of 334.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-(5,6-dimethylbenzotriazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 56668432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).