methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate

C11H9ClN2O2 — CID 170800321

IUPACmethyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C=CCC#N)c1
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)9-6-8(4-2-3-5-13)10(12)14-7-9/h2,4,6-7H,3H2,1H3
InChIKeyHQUSZZDABWCINQ-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.45
Rot. Bonds3

About methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate

methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate (PubChem CID 170800321) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
PubChem CID170800321
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Namemethyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C=CCC#N)c1
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)9-6-8(4-2-3-5-13)10(12)14-7-9/h2,4,6-7H,3H2,1H3
InChIKeyHQUSZZDABWCINQ-UHFFFAOYSA-N
XLogP2.45
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile
CID 170799310
methyl 5-(3-cyanoprop-1-enyl)pyridine-2-carboxylate
CID 170800108
6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170800033
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170501488
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
dimethyl 2-(cyanomethyl)pyridine-3,5-dicarboxylate
CID 155921153
6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate (CID 170800321) is methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(C=CCC#N)c1.
What is the InChIKey of methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate?
The InChIKey is HQUSZZDABWCINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-16-11(15)9-6-8(4-2-3-5-13)10(12)14-7-9/h2,4,6-7H,3H2,1H3.
What are the key properties of methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate?
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate has a molecular weight of 236.66 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate is sourced from PubChem (CID 170800321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).