dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate

C9H10ClNO4 — CID 155031471

IUPACdimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(Cl)N=C1
InChIInChI=1S/C9H10ClNO4/c1-14-8(12)5-3-7(10)11-4-6(5)9(13)15-2/h4,7H,3H2,1-2H3
InChIKeyYXSDBFLAFKKZFE-UHFFFAOYSA-N
MW231.63 g/mol
LogP0.67
Rot. Bonds2

About dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate

dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate (PubChem CID 155031471) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate
PubChem CID155031471
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Namedimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(Cl)N=C1
InChIInChI=1S/C9H10ClNO4/c1-14-8(12)5-3-7(10)11-4-6(5)9(13)15-2/h4,7H,3H2,1-2H3
InChIKeyYXSDBFLAFKKZFE-UHFFFAOYSA-N
XLogP0.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 3-prop-1-en-2-ylcyclobutene-1,2-dicarboxylate
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methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate
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methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate
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tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
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dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
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dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 129045730
methyl 2-amino-2,3-dihydropyridine-5-carboxylate
CID 90963851
methyl 4-methylpyridine-3-carboxylate
CID 10877301

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate (CID 155031471) is dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(Cl)N=C1.
What is the InChIKey of dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate?
The InChIKey is YXSDBFLAFKKZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-14-8(12)5-3-7(10)11-4-6(5)9(13)15-2/h4,7H,3H2,1-2H3.
What are the key properties of dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate?
dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate has a molecular weight of 231.63 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate is sourced from PubChem (CID 155031471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).