3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine

C13H13N3O2 — CID 879890

IUPAC3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine
SMILESCc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccnc1
InChIInChI=1S/C13H13N3O2/c1-10-8-12(5-7-15(17)18)11(2)16(10)13-4-3-6-14-9-13/h3-9H,1-2H3
InChIKeyYMZHRVPLGQVPAH-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.74
Rot. Bonds3

About 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine

3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine (PubChem CID 879890) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine
PubChem CID879890
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine
SMILESCc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccnc1
InChIInChI=1S/C13H13N3O2/c1-10-8-12(5-7-15(17)18)11(2)16(10)13-4-3-6-14-9-13/h3-9H,1-2H3
InChIKeyYMZHRVPLGQVPAH-UHFFFAOYSA-N
XLogP2.74
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
CID 1494210
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
CID 126012858
2-[(E)-2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-7-methylquinoxaline
CID 139373865
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 714802
2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 126209341
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236767
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-pyridin-3-ylprop-2-enamide
CID 26817365
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365101
(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
CID 21381916
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine?
The IUPAC name of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine (CID 879890) is 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine.
What is the SMILES notation for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine?
The canonical SMILES for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine is Cc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccnc1.
What is the InChIKey of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine?
The InChIKey is YMZHRVPLGQVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10-8-12(5-7-15(17)18)11(2)16(10)13-4-3-6-14-9-13/h3-9H,1-2H3.
What are the key properties of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine?
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine has a molecular weight of 243.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine is sourced from PubChem (CID 879890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).