1-ethenoxy-2-isocyanatobutane

C7H11NO2 — CID 19010669

IUPAC1-ethenoxy-2-isocyanatobutane
SMILESC=COCC(CC)N=C=O
InChIInChI=1S/C7H11NO2/c1-3-7(8-6-9)5-10-4-2/h4,7H,2-3,5H2,1H3
InChIKeyKPGQIWAKKGXSFB-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.26
Rot. Bonds5

About 1-ethenoxy-2-isocyanatobutane

1-ethenoxy-2-isocyanatobutane (PubChem CID 19010669) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-ethenoxy-2-isocyanatobutane.

Molecular Properties

Compound Name1-ethenoxy-2-isocyanatobutane
PubChem CID19010669
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-ethenoxy-2-isocyanatobutane
SMILESC=COCC(CC)N=C=O
InChIInChI=1S/C7H11NO2/c1-3-7(8-6-9)5-10-4-2/h4,7H,2-3,5H2,1H3
InChIKeyKPGQIWAKKGXSFB-UHFFFAOYSA-N
XLogP1.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3,7-diisocyanatononane
CID 146172232
isocyanato-(2-isocyanatobutoxy)-dimethoxysilane
CID 140659845
3-isocyanatopent-1-ene
CID 168869784
4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene
CID 141143085
4-isocyanatoheptane
CID 22102269
2-isocyanatoheptyl prop-2-enoate
CID 137478345
4-isocyanatohexanoic acid
CID 87061372
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
3-isocyanatohexyl prop-2-enoate
CID 88743681
1-ethenoxy-2-(ethenoxymethyl)heptane
CID 21184926
5-isocyanatononane
CID 153403979

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-2-isocyanatobutane?
The IUPAC name of 1-ethenoxy-2-isocyanatobutane (CID 19010669) is 1-ethenoxy-2-isocyanatobutane.
What is the SMILES notation for 1-ethenoxy-2-isocyanatobutane?
The canonical SMILES for 1-ethenoxy-2-isocyanatobutane is C=COCC(CC)N=C=O.
What is the InChIKey of 1-ethenoxy-2-isocyanatobutane?
The InChIKey is KPGQIWAKKGXSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-7(8-6-9)5-10-4-2/h4,7H,2-3,5H2,1H3.
What are the key properties of 1-ethenoxy-2-isocyanatobutane?
1-ethenoxy-2-isocyanatobutane has a molecular weight of 141.17 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-2-isocyanatobutane is sourced from PubChem (CID 19010669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).