(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid

C12H8ClNO2 — CID 82580124

IUPAC(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc2cc(Cl)ccc12
InChIInChI=1S/C12H8ClNO2/c13-9-1-2-10-8(7-9)5-6-14-11(10)3-4-12(15)16/h1-7H,(H,15,16)/b4-3+
InChIKeyRCMHOZNFQAEPAG-ONEGZZNKSA-N
MW233.65 g/mol
LogP2.99
Rot. Bonds2

About (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid

(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid (PubChem CID 82580124) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
PubChem CID82580124
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc2cc(Cl)ccc12
InChIInChI=1S/C12H8ClNO2/c13-9-1-2-10-8(7-9)5-6-14-11(10)3-4-12(15)16/h1-7H,(H,15,16)/b4-3+
InChIKeyRCMHOZNFQAEPAG-ONEGZZNKSA-N
XLogP2.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-methylisoquinolin-1-yl)prop-2-enoic acid
CID 82580115
(E)-3-(7-fluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580117
(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580125
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
(1E,4E)-1,5-di(isoquinolin-1-yl)penta-1,4-dien-3-one
CID 56955751
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid
CID 167810690
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
6-chloro-1-methylsulfanylisoquinoline
CID 119093013

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid (CID 82580124) is (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid is O=C(O)/C=C/c1nccc2cc(Cl)ccc12.
What is the InChIKey of (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid?
The InChIKey is RCMHOZNFQAEPAG-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-9-1-2-10-8(7-9)5-6-14-11(10)3-4-12(15)16/h1-7H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid?
(E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid has a molecular weight of 233.65 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroisoquinolin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 82580124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).