methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride

C8H7Cl2NO3 — CID 88617430

IUPACmethyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccncc1C(=O)Cl.Cl
InChIInChI=1S/C8H6ClNO3.ClH/c1-13-8(12)5-2-3-10-4-6(5)7(9)11;/h2-4H,1H3;1H
InChIKeyCEZARCAAFQVEAA-UHFFFAOYSA-N
MW236.05 g/mol
LogP1.67
Rot. Bonds2

About methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride

methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride (PubChem CID 88617430) has the molecular formula C8H7Cl2NO3 and a molecular weight of 236.05 g/mol. Its IUPAC name is methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
PubChem CID88617430
Molecular FormulaC8H7Cl2NO3
Molecular Weight236.05 g/mol
Exact Mass234.98
IUPAC Namemethyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccncc1C(=O)Cl.Cl
InChIInChI=1S/C8H6ClNO3.ClH/c1-13-8(12)5-2-3-10-4-6(5)7(9)11;/h2-4H,1H3;1H
InChIKeyCEZARCAAFQVEAA-UHFFFAOYSA-N
XLogP1.67
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloropyridine-4-carboxylate
CID 15324397
methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride
CID 158055243
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 3-[(2-methoxy-2-oxoethyl)carbamoyl]pyridine-4-carboxylate
CID 70432942
4-methylpyridine-3-carbonyl chloride
CID 22386188
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
sodium 4-methoxycarbonylpyridine-3-sulfinate
CID 139269829

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride (CID 88617430) is methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride is COC(=O)c1ccncc1C(=O)Cl.Cl.
What is the InChIKey of methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride?
The InChIKey is CEZARCAAFQVEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3.ClH/c1-13-8(12)5-2-3-10-4-6(5)7(9)11;/h2-4H,1H3;1H.
What are the key properties of methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride?
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride has a molecular weight of 236.05 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 88617430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).