1,3-dichloro-2-(2-isocyanatoethyl)benzene

C9H7Cl2NO — CID 3602246

IUPAC1,3-dichloro-2-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2NO/c10-8-2-1-3-9(11)7(8)4-5-12-6-13/h1-3H,4-5H2
InChIKeyLMGMQYDSGWXNPT-UHFFFAOYSA-N
MW216.07 g/mol
LogP2.87
Rot. Bonds3

About 1,3-dichloro-2-(2-isocyanatoethyl)benzene

1,3-dichloro-2-(2-isocyanatoethyl)benzene (PubChem CID 3602246) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 1,3-dichloro-2-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(2-isocyanatoethyl)benzene
PubChem CID3602246
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name1,3-dichloro-2-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2NO/c10-8-2-1-3-9(11)7(8)4-5-12-6-13/h1-3H,4-5H2
InChIKeyLMGMQYDSGWXNPT-UHFFFAOYSA-N
XLogP2.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 52.87
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

2,6-Dichlorophenethylamine
CID 2734101
1-Chloro-3-(2-isocyanatoethyl)benzene
CID 14666740
1-Chloro-4-(2-isocyanatoethyl)benzene
CID 12394724
2,4-Dichlorobenzyl isothiocyanate
CID 140455
1-Chloro-2-(isocyanatomethyl)benzene
CID 2733367
2-(2,4-dichlorophenyl)-N,N-dimethyl-ethanamine
CID 368403
1-Chloro-2-(2-isocyanoethyl)benzene
CID 2757781
1-Chloro-4-(isocyanatomethyl)benzene
CID 3372379
1,2-Dichloro-4-(2-isocyanatoethyl)benzene
CID 3440138
2,4-Dichlorobenzyl isocyanate
CID 4612708
2,4-Dichlorophenethyl isocyanate
CID 5048475
2,4-Dichloro-1-(2-isothiocyanatoethyl)benzene
CID 10537514

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(2-isocyanatoethyl)benzene?
The IUPAC name of 1,3-dichloro-2-(2-isocyanatoethyl)benzene (CID 3602246) is 1,3-dichloro-2-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(2-isocyanatoethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(2-isocyanatoethyl)benzene is O=C=NCCc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(2-isocyanatoethyl)benzene?
The InChIKey is LMGMQYDSGWXNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c10-8-2-1-3-9(11)7(8)4-5-12-6-13/h1-3H,4-5H2.
What are the key properties of 1,3-dichloro-2-(2-isocyanatoethyl)benzene?
1,3-dichloro-2-(2-isocyanatoethyl)benzene has a molecular weight of 216.07 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 3602246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).