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

C9H7Cl2N — CID 3974508

IUPAC2,4-dichloro-1-(1-isocyanoethyl)benzene
SMILES[C-]#[N+]C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N/c1-6(12-2)8-4-3-7(10)5-9(8)11/h3-6H,1H3
InChIKeyBLTYYKHUXYZBHC-UHFFFAOYSA-N
MW200.07 g/mol
LogP3.97
Rot. Bonds1

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

2,4-dichloro-1-(1-isocyanoethyl)benzene (PubChem CID 3974508) has the molecular formula C9H7Cl2N and a molecular weight of 200.07 g/mol. Its IUPAC name is 2,4-dichloro-1-(1-isocyanoethyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(1-isocyanoethyl)benzene
PubChem CID3974508
Molecular FormulaC9H7Cl2N
Molecular Weight200.07 g/mol
Exact Mass199.00
IUPAC Name2,4-dichloro-1-(1-isocyanoethyl)benzene
SMILES[C-]#[N+]C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N/c1-6(12-2)8-4-3-7(10)5-9(8)11/h3-6H,1H3
InChIKeyBLTYYKHUXYZBHC-UHFFFAOYSA-N
XLogP3.97
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
2,4-dichloro-1-(1-chloro-2-methylpropyl)benzene
CID 63443975
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
3-(2,4-dichlorophenyl)butanenitrile;ethane
CID 145081047
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
cumene;2,4-dichloro-1-propan-2-ylbenzene
CID 162264964
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylbutan-2-amine
CID 43094066
1-(2,4-dichlorophenyl)-4-methylpentan-1-ol
CID 61272351

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(1-isocyanoethyl)benzene?
The IUPAC name of 2,4-dichloro-1-(1-isocyanoethyl)benzene (CID 3974508) is 2,4-dichloro-1-(1-isocyanoethyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(1-isocyanoethyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(1-isocyanoethyl)benzene is [C-]#[N+]C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(1-isocyanoethyl)benzene?
The InChIKey is BLTYYKHUXYZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N/c1-6(12-2)8-4-3-7(10)5-9(8)11/h3-6H,1H3.
What are the key properties of 2,4-dichloro-1-(1-isocyanoethyl)benzene?
2,4-dichloro-1-(1-isocyanoethyl)benzene has a molecular weight of 200.07 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(1-isocyanoethyl)benzene is sourced from PubChem (CID 3974508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).