1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride

C17H14ClNO2 — CID 69331583

IUPAC1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride
SMILESCc1c(-[n+]2cccc(C(=O)O)c2)ccc2ccccc12.[Cl-]
InChIInChI=1S/C17H13NO2.ClH/c1-12-15-7-3-2-5-13(15)8-9-16(12)18-10-4-6-14(11-18)17(19)20;/h2-11H,1H3;1H
InChIKeyFBLQHIGWWXHNLI-UHFFFAOYSA-N
MW299.76 g/mol
LogP0.13
Rot. Bonds2

About 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride

1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride (PubChem CID 69331583) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride
PubChem CID69331583
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride
SMILESCc1c(-[n+]2cccc(C(=O)O)c2)ccc2ccccc12.[Cl-]
InChIInChI=1S/C17H13NO2.ClH/c1-12-15-7-3-2-5-13(15)8-9-16(12)18-10-4-6-14(11-18)17(19)20;/h2-11H,1H3;1H
InChIKeyFBLQHIGWWXHNLI-UHFFFAOYSA-N
XLogP0.13
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide
CID 69331969
1-(1-methylnaphthalen-2-yl)quinolin-1-ium
CID 18615815
1-(1-hydroxy-3-oxoinden-2-yl)pyridin-1-ium-3-carboxylic acid
CID 3511500
1,2-dimethylhydrazine;diphenylmethanone;phenanthrene
CID 160628551
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
benzoic acid;methane;naphthalene;sulfuric acid
CID 70453655
2-methyl-1-(1-methylnaphthalen-2-yl)-3-phenylimidazol-1-ium
CID 169302046
1-sulfidopyridin-1-ium-3-carboxylic acid
CID 141277783
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
1-methylnaphthalene-2-sulfonamide
CID 57353049
1-methylnaphthalene-2-sulfonic acid;2-methylpropane
CID 143894377

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride?
The IUPAC name of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride (CID 69331583) is 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride is Cc1c(-[n+]2cccc(C(=O)O)c2)ccc2ccccc12.[Cl-].
What is the InChIKey of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride?
The InChIKey is FBLQHIGWWXHNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2.ClH/c1-12-15-7-3-2-5-13(15)8-9-16(12)18-10-4-6-14(11-18)17(19)20;/h2-11H,1H3;1H.
What are the key properties of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride?
1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride has a molecular weight of 299.76 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 69331583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).