(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile

C20H15N3O2 — CID 21375350

IUPAC(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15N3O2/c1-15-7-9-16(10-8-15)17(14-21)12-18-6-3-11-22(18)19-4-2-5-20(13-19)23(24)25/h2-13H,1H3/b17-12-
InChIKeyHSBMWNJIGDQZGV-ATVHPVEESA-N
MW329.36 g/mol
LogP4.76
Rot. Bonds4

About (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile

(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 21375350) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID21375350
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15N3O2/c1-15-7-9-16(10-8-15)17(14-21)12-18-6-3-11-22(18)19-4-2-5-20(13-19)23(24)25/h2-13H,1H3/b17-12-
InChIKeyHSBMWNJIGDQZGV-ATVHPVEESA-N
XLogP4.76
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375475
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
3-[1-(2-fluorophenyl)pyrrol-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3941777
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237677
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile (CID 21375350) is (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2cccn2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is HSBMWNJIGDQZGV-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15N3O2/c1-15-7-9-16(10-8-15)17(14-21)12-18-6-3-11-22(18)19-4-2-5-20(13-19)23(24)25/h2-13H,1H3/b17-12-.
What are the key properties of (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile?
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 329.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 21375350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).