1-isocyanato-2-methoxy-2,3,3-trimethylbutane

C9H17NO2 — CID 105434796

IUPAC1-isocyanato-2-methoxy-2,3,3-trimethylbutane
SMILESCOC(C)(CN=C=O)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-8(2,3)9(4,12-5)6-10-7-11/h6H2,1-5H3
InChIKeyBIQSYWQJQZZLOE-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.77
Rot. Bonds3

About 1-isocyanato-2-methoxy-2,3,3-trimethylbutane

1-isocyanato-2-methoxy-2,3,3-trimethylbutane (PubChem CID 105434796) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-2,3,3-trimethylbutane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-2,3,3-trimethylbutane
PubChem CID105434796
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-isocyanato-2-methoxy-2,3,3-trimethylbutane
SMILESCOC(C)(CN=C=O)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-8(2,3)9(4,12-5)6-10-7-11/h6H2,1-5H3
InChIKeyBIQSYWQJQZZLOE-UHFFFAOYSA-N
XLogP1.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-isocyanato-2,2-dimethylpropane
CID 19819112
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231
chloro-(3-isocyanato-1,1-dimethoxypropyl)silane
CID 159167935
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
1-fluoro-2,2-bis(fluoromethyl)-3-isocyanatopropane
CID 13422498
3,3-difluoro-1-isocyanato-4,4-dimethylpentane
CID 84767290
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
CID 150450832
CID 155665877
CID 155665877
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
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxy-2,3,3-trimethylbutane?
The IUPAC name of 1-isocyanato-2-methoxy-2,3,3-trimethylbutane (CID 105434796) is 1-isocyanato-2-methoxy-2,3,3-trimethylbutane.
What is the SMILES notation for 1-isocyanato-2-methoxy-2,3,3-trimethylbutane?
The canonical SMILES for 1-isocyanato-2-methoxy-2,3,3-trimethylbutane is COC(C)(CN=C=O)C(C)(C)C.
What is the InChIKey of 1-isocyanato-2-methoxy-2,3,3-trimethylbutane?
The InChIKey is BIQSYWQJQZZLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2,3)9(4,12-5)6-10-7-11/h6H2,1-5H3.
What are the key properties of 1-isocyanato-2-methoxy-2,3,3-trimethylbutane?
1-isocyanato-2-methoxy-2,3,3-trimethylbutane has a molecular weight of 171.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxy-2,3,3-trimethylbutane is sourced from PubChem (CID 105434796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).