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

C13H12Cl2N2O2 — CID 22748914

IUPAC(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride
SMILESCc1cc(OC(=O)N[n+]2ccccc2)ccc1Cl.[Cl-]
InChIInChI=1S/C13H11ClN2O2.ClH/c1-10-9-11(5-6-12(10)14)18-13(17)15-16-7-3-2-4-8-16;/h2-9H,1H3;1H
InChIKeyFKAUXVXYGVHVNJ-UHFFFAOYSA-N
MW299.16 g/mol
LogP-0.32
Rot. Bonds2

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

(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride (PubChem CID 22748914) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride
PubChem CID22748914
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride
SMILESCc1cc(OC(=O)N[n+]2ccccc2)ccc1Cl.[Cl-]
InChIInChI=1S/C13H11ClN2O2.ClH/c1-10-9-11(5-6-12(10)14)18-13(17)15-16-7-3-2-4-8-16;/h2-9H,1H3;1H
InChIKeyFKAUXVXYGVHVNJ-UHFFFAOYSA-N
XLogP-0.32
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 5-0.32
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
CID 22748915
(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
(3,4-dichlorophenyl) N-(2,3-dimethylphenyl)carbamate
CID 4560735
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
(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 chloride?
The IUPAC name of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride (CID 22748914) is (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride.
What is the SMILES notation for (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride?
The canonical SMILES for (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride is Cc1cc(OC(=O)N[n+]2ccccc2)ccc1Cl.[Cl-].
What is the InChIKey of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride?
The InChIKey is FKAUXVXYGVHVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2.ClH/c1-10-9-11(5-6-12(10)14)18-13(17)15-16-7-3-2-4-8-16;/h2-9H,1H3;1H.
What are the key properties of (4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride?
(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride has a molecular weight of 299.16 g/mol, XLogP of -0.32, 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 chloride is sourced from PubChem (CID 22748914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).