1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium

C17H14N3O2+ — CID 54157738

IUPAC1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
SMILESC[n+]1ncc(C=Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H14N3O2/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22/h2-12H,1H3/q+1
InChIKeyOMGPAJAOIAGOOP-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.14
Rot. Bonds3

About 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium

1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium (PubChem CID 54157738) has the molecular formula C17H14N3O2+ and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
PubChem CID54157738
Molecular FormulaC17H14N3O2+
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
SMILESC[n+]1ncc(C=Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H14N3O2/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22/h2-12H,1H3/q+1
InChIKeyOMGPAJAOIAGOOP-UHFFFAOYSA-N
XLogP3.14
TPSA59.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.14
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3-nitrophenyl)ethenyl]cinnoline
CID 21118397
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]naphthalene
CID 100934830
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
CID 6526683
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
3-[(E)-2-(3-nitrophenyl)ethenyl]imidazo[1,5-a]pyridine
CID 6080576
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium
CID 3711353

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium?
The IUPAC name of 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium (CID 54157738) is 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium.
What is the SMILES notation for 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium?
The canonical SMILES for 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium is C[n+]1ncc(C=Cc2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium?
The InChIKey is OMGPAJAOIAGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N3O2/c1-19-17-8-3-2-7-16(17)14(12-18-19)10-9-13-5-4-6-15(11-13)20(21)22/h2-12H,1H3/q+1.
What are the key properties of 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium?
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium has a molecular weight of 292.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium is sourced from PubChem (CID 54157738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).