(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile

C14H16N2O3 — CID 14673985

IUPAC(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/N(C)C)cc1OC
InChIInChI=1S/C14H16N2O3/c1-16(2)9-11(8-15)14(17)10-5-6-12(18-3)13(7-10)19-4/h5-7,9H,1-4H3/b11-9+
InChIKeyBVHHTYQYGUMYDD-PKNBQFBNSA-N
MW260.29 g/mol
LogP1.86
Rot. Bonds5

About (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile

(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 14673985) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID14673985
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/N(C)C)cc1OC
InChIInChI=1S/C14H16N2O3/c1-16(2)9-11(8-15)14(17)10-5-6-12(18-3)13(7-10)19-4/h5-7,9H,1-4H3/b11-9+
InChIKeyBVHHTYQYGUMYDD-PKNBQFBNSA-N
XLogP1.86
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323
(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
CID 12523502
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
CID 3284313
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enamide
CID 20849753
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
CID 54372867
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile (CID 14673985) is (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile is COc1ccc(C(=O)/C(C#N)=C/N(C)C)cc1OC.
What is the InChIKey of (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is BVHHTYQYGUMYDD-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16(2)9-11(8-15)14(17)10-5-6-12(18-3)13(7-10)19-4/h5-7,9H,1-4H3/b11-9+.
What are the key properties of (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile?
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 260.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 14673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).