methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate

C13H10ClNO2 — CID 169479536

IUPACmethyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C13H10ClNO2/c1-17-13(16)5-3-9-2-4-10-11(14)6-7-15-12(10)8-9/h2-8H,1H3
InChIKeyKMEBPXSPOVPWDH-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.07
Rot. Bonds2

About methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate

methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate (PubChem CID 169479536) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
PubChem CID169479536
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Namemethyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C13H10ClNO2/c1-17-13(16)5-3-9-2-4-10-11(14)6-7-15-12(10)8-9/h2-8H,1H3
InChIKeyKMEBPXSPOVPWDH-UHFFFAOYSA-N
XLogP3.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169268161
4-chloroquinoline-7-carbaldehyde;methanol
CID 166488648
methyl 3-(2-bromo-4-pyridinyl)prop-2-enoate
CID 169479763
methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 137495309
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
methyl (E)-3-(4-chloro-3-sulfanyl-2-pyridinyl)prop-2-enoate
CID 143321086
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
CID 36832071
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate (CID 169479536) is methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(Cl)ccnc2c1.
What is the InChIKey of methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate?
The InChIKey is KMEBPXSPOVPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-17-13(16)5-3-9-2-4-10-11(14)6-7-15-12(10)8-9/h2-8H,1H3.
What are the key properties of methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate?
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate has a molecular weight of 247.68 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate is sourced from PubChem (CID 169479536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).