(2-methyl-4-pyridinyl) carbonochloridate

C7H6ClNO2 — CID 57252286

IUPAC(2-methyl-4-pyridinyl) carbonochloridate
SMILESCc1cc(OC(=O)Cl)ccn1
InChIInChI=1S/C7H6ClNO2/c1-5-4-6(2-3-9-5)11-7(8)10/h2-4H,1H3
InChIKeyUPNXSMGWOFRLPG-UHFFFAOYSA-N
MW171.58 g/mol
LogP2.13
Rot. Bonds1

About (2-methyl-4-pyridinyl) carbonochloridate

(2-methyl-4-pyridinyl) carbonochloridate (PubChem CID 57252286) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is (2-methyl-4-pyridinyl) carbonochloridate.

Molecular Properties

Compound Name(2-methyl-4-pyridinyl) carbonochloridate
PubChem CID57252286
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name(2-methyl-4-pyridinyl) carbonochloridate
SMILESCc1cc(OC(=O)Cl)ccn1
InChIInChI=1S/C7H6ClNO2/c1-5-4-6(2-3-9-5)11-7(8)10/h2-4H,1H3
InChIKeyUPNXSMGWOFRLPG-UHFFFAOYSA-N
XLogP2.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-4-pyridinyl) carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-4-pyridinyl) nitrate
CID 91620911
4-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-2-methylpyridine
CID 146419745
(6-methylpyrimidin-4-yl) carbonochloridate
CID 83816428
2-methyl-4-(2-methylprop-2-enoxy)pyridine
CID 127009570
4-(2,2-dimethylpropoxy)-2-methylpyridine
CID 135279378
[3,4-bis(chloromethyl)phenyl] carbonochloridate
CID 21386911
(3,5-dicarbonochloridoylphenyl) carbonochloridate
CID 21468247
4-cyclobutyloxy-2-methylpyridine
CID 70661228
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938
methyl N-(2-methyl-4-pyridinyl)carbamate
CID 110756833
(3-iodophenyl) carbonochloridate
CID 24749160
anthracen-2-yl carbonochloridate
CID 88694381

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyridinyl) carbonochloridate?
The IUPAC name of (2-methyl-4-pyridinyl) carbonochloridate (CID 57252286) is (2-methyl-4-pyridinyl) carbonochloridate.
What is the SMILES notation for (2-methyl-4-pyridinyl) carbonochloridate?
The canonical SMILES for (2-methyl-4-pyridinyl) carbonochloridate is Cc1cc(OC(=O)Cl)ccn1.
What is the InChIKey of (2-methyl-4-pyridinyl) carbonochloridate?
The InChIKey is UPNXSMGWOFRLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-5-4-6(2-3-9-5)11-7(8)10/h2-4H,1H3.
What are the key properties of (2-methyl-4-pyridinyl) carbonochloridate?
(2-methyl-4-pyridinyl) carbonochloridate has a molecular weight of 171.58 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyridinyl) carbonochloridate is sourced from PubChem (CID 57252286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).