2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium

C14H12ClN2O2+ — CID 4574790

IUPAC2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1C=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12ClN2O2/c1-16-9-3-2-4-12(16)6-5-11-10-13(17(18)19)7-8-14(11)15/h2-10H,1H3/q+1
InChIKeyFTVXLSLKTNUYLF-UHFFFAOYSA-N
MW275.72 g/mol
LogP3.24
Rot. Bonds3

About 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium

2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 4574790) has the molecular formula C14H12ClN2O2+ and a molecular weight of 275.72 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium
PubChem CID4574790
Molecular FormulaC14H12ClN2O2+
Molecular Weight275.72 g/mol
Exact Mass275.06
IUPAC Name2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1C=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12ClN2O2/c1-16-9-3-2-4-12(16)6-5-11-10-13(17(18)19)7-8-14(11)15/h2-10H,1H3/q+1
InChIKeyFTVXLSLKTNUYLF-UHFFFAOYSA-N
XLogP3.24
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
2-[2-(2,6-dichlorophenyl)ethenyl]-1-methylpyridin-1-ium
CID 4172203
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 2749429
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
4-[(2-chloro-5-nitrophenyl)methylideneamino]-N,N-dimethylaniline
CID 126104463
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
(E)-2-(2-chloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 11310699
1-methyl-4-nitro-2-(2-phenylethenyl)benzene
CID 816813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium (CID 4574790) is 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium is C[n+]1ccccc1C=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is FTVXLSLKTNUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN2O2/c1-16-9-3-2-4-12(16)6-5-11-10-13(17(18)19)7-8-14(11)15/h2-10H,1H3/q+1.
What are the key properties of 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium?
2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 275.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 4574790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).