3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile

C19H21N3O2 — CID 4202721

IUPAC3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(C)n1C(C)(C)C
InChIInChI=1S/C19H21N3O2/c1-13-9-16(14(2)21(13)19(3,4)5)10-17(12-20)15-7-6-8-18(11-15)22(23)24/h6-11H,1-5H3
InChIKeyAFRUOQZBKKYJTB-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.83
Rot. Bonds3

About 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4202721) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4202721
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(C)n1C(C)(C)C
InChIInChI=1S/C19H21N3O2/c1-13-9-16(14(2)21(13)19(3,4)5)10-17(12-20)15-7-6-8-18(11-15)22(23)24/h6-11H,1-5H3
InChIKeyAFRUOQZBKKYJTB-UHFFFAOYSA-N
XLogP4.83
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.83
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

3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3959421
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
CID 124549347
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2951580
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 4202721) is 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(C)n1C(C)(C)C.
What is the InChIKey of 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is AFRUOQZBKKYJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-9-16(14(2)21(13)19(3,4)5)10-17(12-20)15-7-6-8-18(11-15)22(23)24/h6-11H,1-5H3.
What are the key properties of 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 323.40 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4202721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).