(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate

C13H12ClN2O2+ — CID 22748915

IUPAC(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate
SMILESCc1cc(OC(=O)N[n+]2ccccc2)ccc1Cl
InChIInChI=1S/C13H11ClN2O2/c1-10-9-11(5-6-12(10)14)18-13(17)15-16-7-3-2-4-8-16/h2-9H,1H3/p+1
InChIKeyLIDNATJFBMUJOC-UHFFFAOYSA-O
MW263.70 g/mol
LogP2.68
Rot. Bonds2

About (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate

(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate (PubChem CID 22748915) has the molecular formula C13H12ClN2O2+ and a molecular weight of 263.70 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate
PubChem CID22748915
Molecular FormulaC13H12ClN2O2+
Molecular Weight263.70 g/mol
Exact Mass263.06
IUPAC Name(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate
SMILESCc1cc(OC(=O)N[n+]2ccccc2)ccc1Cl
InChIInChI=1S/C13H11ClN2O2/c1-10-9-11(5-6-12(10)14)18-13(17)15-16-7-3-2-4-8-16/h2-9H,1H3/p+1
InChIKeyLIDNATJFBMUJOC-UHFFFAOYSA-O
XLogP2.68
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride
CID 22748914
(4-chloro-3-methylphenyl) 2-phenylacetate
CID 962569
(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819895
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-chloro-3-methylphenyl) ethenyl carbonate
CID 118592906
[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl] N-pyridin-1-ium-1-ylcarbamate
CID 156761563
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
1-(4-chloro-2-methylphenyl)-3-pyridin-1-ium-1-ylurea
CID 22748959
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
(3,4-dichlorophenyl) N-(2,3-dimethylphenyl)carbamate
CID 4560735
(4-hydroxy-3-methylphenyl) N-(2-chlorophenyl)carbamate
CID 3542576

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate?
The IUPAC name of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate (CID 22748915) is (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate.
What is the SMILES notation for (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate?
The canonical SMILES for (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate is Cc1cc(OC(=O)N[n+]2ccccc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate?
The InChIKey is LIDNATJFBMUJOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11ClN2O2/c1-10-9-11(5-6-12(10)14)18-13(17)15-16-7-3-2-4-8-16/h2-9H,1H3/p+1.
What are the key properties of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate?
(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate has a molecular weight of 263.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate is sourced from PubChem (CID 22748915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).