methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

C13H14ClNO3 — CID 58147386

IUPACmethyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)CCl)C2
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-2-3-11-8-15(12(16)7-14)5-4-9(11)6-10/h2-3,6H,4-5,7-8H2,1H3
InChIKeySRWXDAPOPPXBAN-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.60
Rot. Bonds2

About methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 58147386) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID58147386
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)CCl)C2
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-2-3-11-8-15(12(16)7-14)5-4-9(11)6-10/h2-3,6H,4-5,7-8H2,1H3
InChIKeySRWXDAPOPPXBAN-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166430894
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167854687
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 58147386) is methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)CCl)C2.
What is the InChIKey of methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is SRWXDAPOPPXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)10-2-3-11-8-15(12(16)7-14)5-4-9(11)6-10/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 58147386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).