2-chloro-1-isocyano-4-propan-2-ylbenzene

C10H10ClN — CID 140697390

IUPAC2-chloro-1-isocyano-4-propan-2-ylbenzene
SMILES[C-]#[N+]c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C10H10ClN/c1-7(2)8-4-5-10(12-3)9(11)6-8/h4-7H,1-2H3
InChIKeyOXDXJEFRETVBBM-UHFFFAOYSA-N
MW179.65 g/mol
LogP4.01
Rot. Bonds1

About 2-chloro-1-isocyano-4-propan-2-ylbenzene

2-chloro-1-isocyano-4-propan-2-ylbenzene (PubChem CID 140697390) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 2-chloro-1-isocyano-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-chloro-1-isocyano-4-propan-2-ylbenzene
PubChem CID140697390
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name2-chloro-1-isocyano-4-propan-2-ylbenzene
SMILES[C-]#[N+]c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C10H10ClN/c1-7(2)8-4-5-10(12-3)9(11)6-8/h4-7H,1-2H3
InChIKeyOXDXJEFRETVBBM-UHFFFAOYSA-N
XLogP4.01
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isocyano-4-propan-2-ylbenzene?
The IUPAC name of 2-chloro-1-isocyano-4-propan-2-ylbenzene (CID 140697390) is 2-chloro-1-isocyano-4-propan-2-ylbenzene.
What is the SMILES notation for 2-chloro-1-isocyano-4-propan-2-ylbenzene?
The canonical SMILES for 2-chloro-1-isocyano-4-propan-2-ylbenzene is [C-]#[N+]c1ccc(C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-1-isocyano-4-propan-2-ylbenzene?
The InChIKey is OXDXJEFRETVBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-7(2)8-4-5-10(12-3)9(11)6-8/h4-7H,1-2H3.
What are the key properties of 2-chloro-1-isocyano-4-propan-2-ylbenzene?
2-chloro-1-isocyano-4-propan-2-ylbenzene has a molecular weight of 179.65 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyano-4-propan-2-ylbenzene is sourced from PubChem (CID 140697390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).