6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene

C12H12ClNO — CID 115033067

IUPAC6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene
SMILESCC1(N=C=O)CCCc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO/c1-12(14-8-15)6-2-3-9-4-5-10(13)7-11(9)12/h4-5,7H,2-3,6H2,1H3
InChIKeyMZEYEXYUTRMJMR-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.23
Rot. Bonds1

About 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene

6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene (PubChem CID 115033067) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene
PubChem CID115033067
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene
SMILESCC1(N=C=O)CCCc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO/c1-12(14-8-15)6-2-3-9-4-5-10(13)7-11(9)12/h4-5,7H,2-3,6H2,1H3
InChIKeyMZEYEXYUTRMJMR-UHFFFAOYSA-N
XLogP3.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene?
The IUPAC name of 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene (CID 115033067) is 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene is CC1(N=C=O)CCCc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene?
The InChIKey is MZEYEXYUTRMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-12(14-8-15)6-2-3-9-4-5-10(13)7-11(9)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene?
6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene has a molecular weight of 221.69 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 115033067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).