1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole

C15H16N2O2 — CID 77133194

IUPAC1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole
SMILESCCn1cccc1C=C(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2/c1-2-16-10-6-9-14(16)12-15(17(18)19)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3
InChIKeyQWBBWSYPFVONQA-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.37
Rot. Bonds5

About 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole

1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole (PubChem CID 77133194) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole.

Molecular Properties

Compound Name1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole
PubChem CID77133194
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole
SMILESCCn1cccc1C=C(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2/c1-2-16-10-6-9-14(16)12-15(17(18)19)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3
InChIKeyQWBBWSYPFVONQA-UHFFFAOYSA-N
XLogP3.37
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
CID 77113060
1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948601
3-(1-ethylpyrrol-2-yl)-2-fluoroprop-2-enoic acid
CID 79726924
2-(2,2-dibromoethenyl)-1-ethylpyrrole
CID 130531986
1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948475
5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
CID 114239486
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
1-chloro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948604
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77055557
1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene
CID 115528222
(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid
CID 90423887
3-(1-ethylpyrrol-2-yl)prop-2-en-1-ol
CID 79335576

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole?
The IUPAC name of 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole (CID 77133194) is 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole.
What is the SMILES notation for 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole?
The canonical SMILES for 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole is CCn1cccc1C=C(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole?
The InChIKey is QWBBWSYPFVONQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-16-10-6-9-14(16)12-15(17(18)19)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3.
What are the key properties of 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole?
1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole has a molecular weight of 256.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole is sourced from PubChem (CID 77133194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).