4-chloro-1-ethyl-2-(isocyanatomethyl)benzene

C10H10ClNO — CID 117285863

IUPAC4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
SMILESCCc1ccc(Cl)cc1CN=C=O
InChIInChI=1S/C10H10ClNO/c1-2-8-3-4-10(11)5-9(8)6-12-7-13/h3-5H,2,6H2,1H3
InChIKeyFFSIHBYYAOXSKE-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.74
Rot. Bonds3

About 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene

4-chloro-1-ethyl-2-(isocyanatomethyl)benzene (PubChem CID 117285863) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
PubChem CID117285863
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
SMILESCCc1ccc(Cl)cc1CN=C=O
InChIInChI=1S/C10H10ClNO/c1-2-8-3-4-10(11)5-9(8)6-12-7-13/h3-5H,2,6H2,1H3
InChIKeyFFSIHBYYAOXSKE-UHFFFAOYSA-N
XLogP2.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.74
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

5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
4-chloro-1-ethyl-2-propylbenzene
CID 144500548
1,2,5-trichloro-3-(isocyanatomethyl)benzene
CID 21478113
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
CID 82649928
2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
CID 117327615
1-(5-chloro-2-ethylphenyl)-N-methoxymethanamine
CID 117288951
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117351760
4-chloro-1-ethyl-2-iodobenzene
CID 68984613
4-chloro-1-ethyl-2-isothiocyanatobenzene
CID 54027163
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene?
The IUPAC name of 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene (CID 117285863) is 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene.
What is the SMILES notation for 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene?
The canonical SMILES for 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene is CCc1ccc(Cl)cc1CN=C=O.
What is the InChIKey of 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene?
The InChIKey is FFSIHBYYAOXSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-2-8-3-4-10(11)5-9(8)6-12-7-13/h3-5H,2,6H2,1H3.
What are the key properties of 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene?
4-chloro-1-ethyl-2-(isocyanatomethyl)benzene has a molecular weight of 195.65 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-2-(isocyanatomethyl)benzene is sourced from PubChem (CID 117285863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).