3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C16H9IN2O3 — CID 4011796

IUPAC3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(I)cc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9IN2O3/c17-14-6-4-11(5-7-14)8-13(10-18)16(20)12-2-1-3-15(9-12)19(21)22/h1-9H
InChIKeyWODRTVYRHYQNDB-UHFFFAOYSA-N
MW404.16 g/mol
LogP3.99
Rot. Bonds4

About 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 4011796) has the molecular formula C16H9IN2O3 and a molecular weight of 404.16 g/mol. Its IUPAC name is 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID4011796
Molecular FormulaC16H9IN2O3
Molecular Weight404.16 g/mol
Exact Mass403.97
IUPAC Name3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(I)cc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9IN2O3/c17-14-6-4-11(5-7-14)8-13(10-18)16(20)12-2-1-3-15(9-12)19(21)22/h1-9H
InChIKeyWODRTVYRHYQNDB-UHFFFAOYSA-N
XLogP3.99
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381788
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 4011796) is 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is N#CC(=Cc1ccc(I)cc1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is WODRTVYRHYQNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O3/c17-14-6-4-11(5-7-14)8-13(10-18)16(20)12-2-1-3-15(9-12)19(21)22/h1-9H.
What are the key properties of 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 404.16 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 4011796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).