1-isocyanato-2-methoxy-3-methylbutane

C7H13NO2 — CID 105428461

IUPAC1-isocyanato-2-methoxy-3-methylbutane
SMILESCOC(CN=C=O)C(C)C
InChIInChI=1S/C7H13NO2/c1-6(2)7(10-3)4-8-5-9/h6-7H,4H2,1-3H3
InChIKeyJDPFMQYZABLFFF-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.99
Rot. Bonds4

About 1-isocyanato-2-methoxy-3-methylbutane

1-isocyanato-2-methoxy-3-methylbutane (PubChem CID 105428461) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-3-methylbutane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-3-methylbutane
PubChem CID105428461
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-isocyanato-2-methoxy-3-methylbutane
SMILESCOC(CN=C=O)C(C)C
InChIInChI=1S/C7H13NO2/c1-6(2)7(10-3)4-8-5-9/h6-7H,4H2,1-3H3
InChIKeyJDPFMQYZABLFFF-UHFFFAOYSA-N
XLogP0.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.99
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

2-chloro-1-isocyanato-3-methylbutane
CID 57195138
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
2-iodo-1-isocyanato-3,3-dimethylbutane
CID 14875004
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891
1-chloro-2-methoxy-3-methylbutane
CID 55301304
(2S)-2-methoxy-3-methylbutan-1-amine
CID 26188668
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
1-isocyanatobutan-2-ol
CID 20685313
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
3-methoxy-2-methylhexane
CID 23384964

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxy-3-methylbutane?
The IUPAC name of 1-isocyanato-2-methoxy-3-methylbutane (CID 105428461) is 1-isocyanato-2-methoxy-3-methylbutane.
What is the SMILES notation for 1-isocyanato-2-methoxy-3-methylbutane?
The canonical SMILES for 1-isocyanato-2-methoxy-3-methylbutane is COC(CN=C=O)C(C)C.
What is the InChIKey of 1-isocyanato-2-methoxy-3-methylbutane?
The InChIKey is JDPFMQYZABLFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-6(2)7(10-3)4-8-5-9/h6-7H,4H2,1-3H3.
What are the key properties of 1-isocyanato-2-methoxy-3-methylbutane?
1-isocyanato-2-methoxy-3-methylbutane has a molecular weight of 143.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxy-3-methylbutane is sourced from PubChem (CID 105428461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).