(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile

C12H11IN2O — CID 91667323

IUPAC(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cccc(I)c1
InChIInChI=1S/C12H11IN2O/c1-15(2)8-10(7-14)12(16)9-4-3-5-11(13)6-9/h3-6,8H,1-2H3/b10-8+
InChIKeyGYXHUKHHRPNRCU-CSKARUKUSA-N
MW326.14 g/mol
LogP2.44
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile (PubChem CID 91667323) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
PubChem CID91667323
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC Name(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)C(=O)c1cccc(I)c1
InChIInChI=1S/C12H11IN2O/c1-15(2)8-10(7-14)12(16)9-4-3-5-11(13)6-9/h3-6,8H,1-2H3/b10-8+
InChIKeyGYXHUKHHRPNRCU-CSKARUKUSA-N
XLogP2.44
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(3-iodobenzoyl)but-2-enenitrile
CID 58200810
2-[3-(4-bromophenoxy)benzoyl]-3-(dimethylamino)prop-2-enenitrile
CID 3284313
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
CID 54372867
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
(Z)-2-(2,6-difluorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 67791369
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
3-(dimethylamino)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 54196567
(E)-3-(dimethylamino)-2-(pyridine-2-carbonyl)prop-2-enenitrile
CID 14673980
(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
CID 10317065

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile (CID 91667323) is (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile is CN(C)/C=C(\C#N)C(=O)c1cccc(I)c1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile?
The InChIKey is GYXHUKHHRPNRCU-CSKARUKUSA-N. The full InChI is InChI=1S/C12H11IN2O/c1-15(2)8-10(7-14)12(16)9-4-3-5-11(13)6-9/h3-6,8H,1-2H3/b10-8+.
What are the key properties of (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile has a molecular weight of 326.14 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 91667323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).