4-(3-chlorophenyl)-4-isocyanatooxane

C12H12ClNO2 — CID 82083957

IUPAC4-(3-chlorophenyl)-4-isocyanatooxane
SMILESO=C=NC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C12H12ClNO2/c13-11-3-1-2-10(8-11)12(14-9-15)4-6-16-7-5-12/h1-3,8H,4-7H2
InChIKeyFPQUATYCJHKEIW-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.68
Rot. Bonds2

About 4-(3-chlorophenyl)-4-isocyanatooxane

4-(3-chlorophenyl)-4-isocyanatooxane (PubChem CID 82083957) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-4-isocyanatooxane.

Molecular Properties

Compound Name4-(3-chlorophenyl)-4-isocyanatooxane
PubChem CID82083957
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-(3-chlorophenyl)-4-isocyanatooxane
SMILESO=C=NC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C12H12ClNO2/c13-11-3-1-2-10(8-11)12(14-9-15)4-6-16-7-5-12/h1-3,8H,4-7H2
InChIKeyFPQUATYCJHKEIW-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-4-isocyanatooxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
CID 12595576
3-(3-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033054
1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene
CID 115033071
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
4-(3-chlorophenyl)oxane-4-carbaldehyde
CID 42553293
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
CID 117472704
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62595127
2-(3-chlorophenyl)-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 65006156

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-4-isocyanatooxane?
The IUPAC name of 4-(3-chlorophenyl)-4-isocyanatooxane (CID 82083957) is 4-(3-chlorophenyl)-4-isocyanatooxane.
What is the SMILES notation for 4-(3-chlorophenyl)-4-isocyanatooxane?
The canonical SMILES for 4-(3-chlorophenyl)-4-isocyanatooxane is O=C=NC1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 4-(3-chlorophenyl)-4-isocyanatooxane?
The InChIKey is FPQUATYCJHKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-11-3-1-2-10(8-11)12(14-9-15)4-6-16-7-5-12/h1-3,8H,4-7H2.
What are the key properties of 4-(3-chlorophenyl)-4-isocyanatooxane?
4-(3-chlorophenyl)-4-isocyanatooxane has a molecular weight of 237.69 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-4-isocyanatooxane is sourced from PubChem (CID 82083957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).