2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile

C32H21N3O3 — CID 3991324

IUPAC2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H21N3O3/c33-22-27(32(36)25-15-10-18-29(20-25)35(37)38)19-26-21-30(23-11-4-1-5-12-23)34(28-16-8-3-9-17-28)31(26)24-13-6-2-7-14-24/h1-21H
InChIKeyRCOXVNPDZLLJOC-UHFFFAOYSA-N
MW495.54 g/mol
LogP7.51
Rot. Bonds7

About 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile

2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 3991324) has the molecular formula C32H21N3O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile
PubChem CID3991324
Molecular FormulaC32H21N3O3
Molecular Weight495.54 g/mol
Exact Mass495.16
IUPAC Name2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H21N3O3/c33-22-27(32(36)25-15-10-18-29(20-25)35(37)38)19-26-21-30(23-11-4-1-5-12-23)34(28-16-8-3-9-17-28)31(26)24-13-6-2-7-14-24/h1-21H
InChIKeyRCOXVNPDZLLJOC-UHFFFAOYSA-N
XLogP7.51
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 57.51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide
CID 4644289
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile (CID 3991324) is 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile is N#CC(=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is RCOXVNPDZLLJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3O3/c33-22-27(32(36)25-15-10-18-29(20-25)35(37)38)19-26-21-30(23-11-4-1-5-12-23)34(28-16-8-3-9-17-28)31(26)24-13-6-2-7-14-24/h1-21H.
What are the key properties of 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile?
2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 495.54 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 3991324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).