2,4-dichloro-1-(isocyanatomethyl)benzene

C8H5Cl2NO — CID 4612708

IUPAC2,4-dichloro-1-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKeyFUIUATRKBRZCQD-UHFFFAOYSA-N
MW202.04 g/mol
LogP2.83
Rot. Bonds2

About 2,4-dichloro-1-(isocyanatomethyl)benzene

2,4-dichloro-1-(isocyanatomethyl)benzene (PubChem CID 4612708) has the molecular formula C8H5Cl2NO and a molecular weight of 202.04 g/mol. Its IUPAC name is 2,4-dichloro-1-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(isocyanatomethyl)benzene
PubChem CID4612708
Molecular FormulaC8H5Cl2NO
Molecular Weight202.04 g/mol
Exact Mass200.97
IUPAC Name2,4-dichloro-1-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKeyFUIUATRKBRZCQD-UHFFFAOYSA-N
XLogP2.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 52.83
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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Related Compounds

4-chlorobenzyl Isothiocyanate
CID 19408
Benzenemethanamine, 2,6-dichloro-
CID 485432
2,4-Dichlorobenzylamine
CID 1485
Isothiocyanic acid, o-chlorobenzyl ester
CID 29351
Guanidine, (2,4-dichlorobenzyl)-
CID 19799
Benzenemethanamine, 2,4-dichloro-, hydrochloride
CID 52319
1-Chloro-4-(2-isocyanatoethyl)benzene
CID 12394724
2,4-Dichlorobenzylamine hydrochloride
CID 24196451
1,2-Dichloro-4-(isocyanatomethyl)benzene
CID 2733368
2,4-Dichlorobenzyl isothiocyanate
CID 140455
1-Chloro-2-(isocyanatomethyl)benzene
CID 2733367
2,6-Dichlorophenethyl isocyanate
CID 3602246

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(isocyanatomethyl)benzene?
The IUPAC name of 2,4-dichloro-1-(isocyanatomethyl)benzene (CID 4612708) is 2,4-dichloro-1-(isocyanatomethyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(isocyanatomethyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(isocyanatomethyl)benzene is O=C=NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(isocyanatomethyl)benzene?
The InChIKey is FUIUATRKBRZCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2.
What are the key properties of 2,4-dichloro-1-(isocyanatomethyl)benzene?
2,4-dichloro-1-(isocyanatomethyl)benzene has a molecular weight of 202.04 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(isocyanatomethyl)benzene is sourced from PubChem (CID 4612708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).