1-chloro-3-isocyanato-2,2-dimethylpropane

C6H10ClNO — CID 19819112

IUPAC1-chloro-3-isocyanato-2,2-dimethylpropane
SMILESCC(C)(CCl)CN=C=O
InChIInChI=1S/C6H10ClNO/c1-6(2,3-7)4-8-5-9/h3-4H2,1-2H3
InChIKeyHVDJFTPHBPXGFC-UHFFFAOYSA-N
MW147.60 g/mol
LogP1.59
Rot. Bonds3

About 1-chloro-3-isocyanato-2,2-dimethylpropane

1-chloro-3-isocyanato-2,2-dimethylpropane (PubChem CID 19819112) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 1-chloro-3-isocyanato-2,2-dimethylpropane.

Molecular Properties

Compound Name1-chloro-3-isocyanato-2,2-dimethylpropane
PubChem CID19819112
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name1-chloro-3-isocyanato-2,2-dimethylpropane
SMILESCC(C)(CCl)CN=C=O
InChIInChI=1S/C6H10ClNO/c1-6(2,3-7)4-8-5-9/h3-4H2,1-2H3
InChIKeyHVDJFTPHBPXGFC-UHFFFAOYSA-N
XLogP1.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.59
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'}

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Related Compounds

4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
CID 150450832
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
1-isocyanato-2-methoxy-2,3,3-trimethylbutane
CID 105434796
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231
(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
CID 174815612
1-fluoro-2,2-bis(fluoromethyl)-3-isocyanatopropane
CID 13422498
1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene
CID 82085338
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
CID 87731266
1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane
CID 87182387
2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene
CID 82085336
isocyanatomethyl(dimethyl)silane
CID 123789634

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-isocyanato-2,2-dimethylpropane?
The IUPAC name of 1-chloro-3-isocyanato-2,2-dimethylpropane (CID 19819112) is 1-chloro-3-isocyanato-2,2-dimethylpropane.
What is the SMILES notation for 1-chloro-3-isocyanato-2,2-dimethylpropane?
The canonical SMILES for 1-chloro-3-isocyanato-2,2-dimethylpropane is CC(C)(CCl)CN=C=O.
What is the InChIKey of 1-chloro-3-isocyanato-2,2-dimethylpropane?
The InChIKey is HVDJFTPHBPXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-6(2,3-7)4-8-5-9/h3-4H2,1-2H3.
What are the key properties of 1-chloro-3-isocyanato-2,2-dimethylpropane?
1-chloro-3-isocyanato-2,2-dimethylpropane has a molecular weight of 147.60 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanato-2,2-dimethylpropane is sourced from PubChem (CID 19819112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).