1-isocyanato-3,3-dimethylbutane

C7H13NO — CID 19763957

IUPAC1-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)CCN=C=O
InChIInChI=1S/C7H13NO/c1-7(2,3)4-5-8-6-9/h4-5H2,1-3H3
InChIKeyIUZXBEKRQDUZLG-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.76
Rot. Bonds2

About 1-isocyanato-3,3-dimethylbutane

1-isocyanato-3,3-dimethylbutane (PubChem CID 19763957) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-isocyanato-3,3-dimethylbutane.

Molecular Properties

Compound Name1-isocyanato-3,3-dimethylbutane
PubChem CID19763957
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)CCN=C=O
InChIInChI=1S/C7H13NO/c1-7(2,3)4-5-8-6-9/h4-5H2,1-3H3
InChIKeyIUZXBEKRQDUZLG-UHFFFAOYSA-N
XLogP1.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3,3-dimethylbutane?
The IUPAC name of 1-isocyanato-3,3-dimethylbutane (CID 19763957) is 1-isocyanato-3,3-dimethylbutane.
What is the SMILES notation for 1-isocyanato-3,3-dimethylbutane?
The canonical SMILES for 1-isocyanato-3,3-dimethylbutane is CC(C)(C)CCN=C=O.
What is the InChIKey of 1-isocyanato-3,3-dimethylbutane?
The InChIKey is IUZXBEKRQDUZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)4-5-8-6-9/h4-5H2,1-3H3.
What are the key properties of 1-isocyanato-3,3-dimethylbutane?
1-isocyanato-3,3-dimethylbutane has a molecular weight of 127.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3,3-dimethylbutane is sourced from PubChem (CID 19763957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).