methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate

C9H8ClNO2 — CID 139622680

IUPACmethyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C\c1cccnc1Cl
InChIInChI=1S/C9H8ClNO2/c1-13-8(12)5-4-7-3-2-6-11-9(7)10/h2-6H,1H3/b5-4-
InChIKeyYGFAKVPCVLMBSB-PLNGDYQASA-N
MW197.62 g/mol
LogP1.92
Rot. Bonds2

About methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate

methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate (PubChem CID 139622680) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
PubChem CID139622680
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Namemethyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C\c1cccnc1Cl
InChIInChI=1S/C9H8ClNO2/c1-13-8(12)5-4-7-3-2-6-11-9(7)10/h2-6H,1H3/b5-4-
InChIKeyYGFAKVPCVLMBSB-PLNGDYQASA-N
XLogP1.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
CID 169479779
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
CID 112618007
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936697
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955650
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169479048
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate (CID 139622680) is methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate is COC(=O)/C=C\c1cccnc1Cl.
What is the InChIKey of methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate?
The InChIKey is YGFAKVPCVLMBSB-PLNGDYQASA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-13-8(12)5-4-7-3-2-6-11-9(7)10/h2-6H,1H3/b5-4-.
What are the key properties of methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate?
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate has a molecular weight of 197.62 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 139622680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).