2-chloro-2-isocyanato-3,3-dimethylbutane

C7H12ClNO — CID 134871631

IUPAC2-chloro-2-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)C(C)(Cl)N=C=O
InChIInChI=1S/C7H12ClNO/c1-6(2,3)7(4,8)9-5-10/h1-4H3
InChIKeyKZQLUAHYHCRRIG-UHFFFAOYSA-N
MW161.63 g/mol
LogP2.32
Rot. Bonds1

About 2-chloro-2-isocyanato-3,3-dimethylbutane

2-chloro-2-isocyanato-3,3-dimethylbutane (PubChem CID 134871631) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-chloro-2-isocyanato-3,3-dimethylbutane.

Molecular Properties

Compound Name2-chloro-2-isocyanato-3,3-dimethylbutane
PubChem CID134871631
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-chloro-2-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)C(C)(Cl)N=C=O
InChIInChI=1S/C7H12ClNO/c1-6(2,3)7(4,8)9-5-10/h1-4H3
InChIKeyKZQLUAHYHCRRIG-UHFFFAOYSA-N
XLogP2.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
CID 54050968
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CID 84762408
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CID 20528064
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chloromethane;2,2-dimethylpropane
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1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne
CID 20804896
methyl 2-isocyanato-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-isocyanato-3,3-dimethylbutane?
The IUPAC name of 2-chloro-2-isocyanato-3,3-dimethylbutane (CID 134871631) is 2-chloro-2-isocyanato-3,3-dimethylbutane.
What is the SMILES notation for 2-chloro-2-isocyanato-3,3-dimethylbutane?
The canonical SMILES for 2-chloro-2-isocyanato-3,3-dimethylbutane is CC(C)(C)C(C)(Cl)N=C=O.
What is the InChIKey of 2-chloro-2-isocyanato-3,3-dimethylbutane?
The InChIKey is KZQLUAHYHCRRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-6(2,3)7(4,8)9-5-10/h1-4H3.
What are the key properties of 2-chloro-2-isocyanato-3,3-dimethylbutane?
2-chloro-2-isocyanato-3,3-dimethylbutane has a molecular weight of 161.63 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-isocyanato-3,3-dimethylbutane is sourced from PubChem (CID 134871631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).