1-chloro-3-isocyanato-2-propoxybenzene

C10H10ClNO2 — CID 169352960

IUPAC1-chloro-3-isocyanato-2-propoxybenzene
SMILESCCCOc1c(Cl)cccc1N=C=O
InChIInChI=1S/C10H10ClNO2/c1-2-6-14-10-8(11)4-3-5-9(10)12-7-13/h3-5H,2,6H2,1H3
InChIKeyAPACOXYEOUBTNS-UHFFFAOYSA-N
MW211.65 g/mol
LogP3.10
Rot. Bonds4

About 1-chloro-3-isocyanato-2-propoxybenzene

1-chloro-3-isocyanato-2-propoxybenzene (PubChem CID 169352960) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 1-chloro-3-isocyanato-2-propoxybenzene.

Molecular Properties

Compound Name1-chloro-3-isocyanato-2-propoxybenzene
PubChem CID169352960
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name1-chloro-3-isocyanato-2-propoxybenzene
SMILESCCCOc1c(Cl)cccc1N=C=O
InChIInChI=1S/C10H10ClNO2/c1-2-6-14-10-8(11)4-3-5-9(10)12-7-13/h3-5H,2,6H2,1H3
InChIKeyAPACOXYEOUBTNS-UHFFFAOYSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 53.10
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 1-chloro-3-isocyanato-2-propoxybenzene 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

2-chloro-N'-(3-chloro-2-propoxyphenyl)ethanimidamide
CID 169366352
3-chloro-2-propoxyaniline
CID 14618927
2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione
CID 168516946
2-butyl-1,3-diisocyanatobenzene
CID 87259034
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
1-chloro-3-isothiocyanato-2-methoxybenzene
CID 15743773
1-ethyl-2-isocyanatobenzene
CID 583486
2,4-dichloro-1-propoxynaphthalene
CID 70099872
1-chloro-3-ethyl-2-propoxybenzene;4-methylcyclohexan-1-one
CID 171811296

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-isocyanato-2-propoxybenzene?
The IUPAC name of 1-chloro-3-isocyanato-2-propoxybenzene (CID 169352960) is 1-chloro-3-isocyanato-2-propoxybenzene.
What is the SMILES notation for 1-chloro-3-isocyanato-2-propoxybenzene?
The canonical SMILES for 1-chloro-3-isocyanato-2-propoxybenzene is CCCOc1c(Cl)cccc1N=C=O.
What is the InChIKey of 1-chloro-3-isocyanato-2-propoxybenzene?
The InChIKey is APACOXYEOUBTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-2-6-14-10-8(11)4-3-5-9(10)12-7-13/h3-5H,2,6H2,1H3.
What are the key properties of 1-chloro-3-isocyanato-2-propoxybenzene?
1-chloro-3-isocyanato-2-propoxybenzene has a molecular weight of 211.65 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanato-2-propoxybenzene is sourced from PubChem (CID 169352960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).