1-[(2-nitrophenyl)methyl]pyridin-1-ium

C12H11N2O2+ — CID 780786

IUPAC1-[(2-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C[n+]1ccccc1
InChIInChI=1S/C12H11N2O2/c15-14(16)12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h1-9H,10H2/q+1
InChIKeyGMGGNXABSJTHGJ-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.93
Rot. Bonds3

About 1-[(2-nitrophenyl)methyl]pyridin-1-ium

1-[(2-nitrophenyl)methyl]pyridin-1-ium (PubChem CID 780786) has the molecular formula C12H11N2O2+ and a molecular weight of 215.23 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]pyridin-1-ium
PubChem CID780786
Molecular FormulaC12H11N2O2+
Molecular Weight215.23 g/mol
Exact Mass215.08
IUPAC Name1-[(2-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C[n+]1ccccc1
InChIInChI=1S/C12H11N2O2/c15-14(16)12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h1-9H,10H2/q+1
InChIKeyGMGGNXABSJTHGJ-UHFFFAOYSA-N
XLogP1.93
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.93
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

4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 118730708
(2-nitrophenyl)methanol
CID 11923
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
methanol;(2-nitrophenyl)methanol
CID 70046885
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]pyridin-1-ium?
The IUPAC name of 1-[(2-nitrophenyl)methyl]pyridin-1-ium (CID 780786) is 1-[(2-nitrophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]pyridin-1-ium is O=[N+]([O-])c1ccccc1C[n+]1ccccc1.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]pyridin-1-ium?
The InChIKey is GMGGNXABSJTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O2/c15-14(16)12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h1-9H,10H2/q+1.
What are the key properties of 1-[(2-nitrophenyl)methyl]pyridin-1-ium?
1-[(2-nitrophenyl)methyl]pyridin-1-ium has a molecular weight of 215.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 780786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).