N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate

C11H12IN2O2- — CID 23197413

IUPACN-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate
SMILESO=C([O-])NC1(CI)NCCc2ccccc21
InChIInChI=1S/C11H13IN2O2/c12-7-11(14-10(15)16)9-4-2-1-3-8(9)5-6-13-11/h1-4,13-14H,5-7H2,(H,15,16)/p-1
InChIKeyKZWCKNHREKWBCI-UHFFFAOYSA-M
MW331.13 g/mol
LogP0.35
Rot. Bonds2

About N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate

N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate (PubChem CID 23197413) has the molecular formula C11H12IN2O2- and a molecular weight of 331.13 g/mol. Its IUPAC name is N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate.

Molecular Properties

Compound NameN-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate
PubChem CID23197413
Molecular FormulaC11H12IN2O2-
Molecular Weight331.13 g/mol
Exact Mass330.99
IUPAC NameN-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate
SMILESO=C([O-])NC1(CI)NCCc2ccccc21
InChIInChI=1S/C11H13IN2O2/c12-7-11(14-10(15)16)9-4-2-1-3-8(9)5-6-13-11/h1-4,13-14H,5-7H2,(H,15,16)/p-1
InChIKeyKZWCKNHREKWBCI-UHFFFAOYSA-M
XLogP0.35
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238689
[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
CID 150708144
1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238687
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
1-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline
CID 86105368
1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 134330861
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
1,1-dimethoxy-3,4-dihydro-2H-isoquinoline
CID 66811083
ethyl spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
CID 97411107
1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline
CID 172771527
trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
CID 142541642

Frequently Asked Questions

What is the IUPAC name of N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate?
The IUPAC name of N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate (CID 23197413) is N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate.
What is the SMILES notation for N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate?
The canonical SMILES for N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate is O=C([O-])NC1(CI)NCCc2ccccc21.
What is the InChIKey of N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate?
The InChIKey is KZWCKNHREKWBCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13IN2O2/c12-7-11(14-10(15)16)9-4-2-1-3-8(9)5-6-13-11/h1-4,13-14H,5-7H2,(H,15,16)/p-1.
What are the key properties of N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate?
N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate has a molecular weight of 331.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(iodomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]carbamate is sourced from PubChem (CID 23197413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).