(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile

C16H11IN2O — CID 11559806

IUPAC(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1)C(=O)c1ccc(I)cc1
InChIInChI=1S/C16H11IN2O/c17-14-8-6-12(7-9-14)16(20)13(10-18)11-19-15-4-2-1-3-5-15/h1-9,11,19H/b13-11+
InChIKeyGRTINFAQMROALO-ACCUITESSA-N
MW374.18 g/mol
LogP3.99
Rot. Bonds4

About (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile

(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile (PubChem CID 11559806) has the molecular formula C16H11IN2O and a molecular weight of 374.18 g/mol. Its IUPAC name is (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
PubChem CID11559806
Molecular FormulaC16H11IN2O
Molecular Weight374.18 g/mol
Exact Mass373.99
IUPAC Name(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1)C(=O)c1ccc(I)cc1
InChIInChI=1S/C16H11IN2O/c17-14-8-6-12(7-9-14)16(20)13(10-18)11-19-15-4-2-1-3-5-15/h1-9,11,19H/b13-11+
InChIKeyGRTINFAQMROALO-ACCUITESSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

(Z)-3-anilino-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
CID 22302401
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
CID 67024226
(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
CID 163936740
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108818847
(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108829739
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile (CID 11559806) is (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile is N#C/C(=C\Nc1ccccc1)C(=O)c1ccc(I)cc1.
What is the InChIKey of (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile?
The InChIKey is GRTINFAQMROALO-ACCUITESSA-N. The full InChI is InChI=1S/C16H11IN2O/c17-14-8-6-12(7-9-14)16(20)13(10-18)11-19-15-4-2-1-3-5-15/h1-9,11,19H/b13-11+.
What are the key properties of (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile?
(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile has a molecular weight of 374.18 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 11559806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).