2-isocyanatobut-2-ene

C5H7NO — CID 86211755

IUPAC2-isocyanatobut-2-ene
SMILESCC=C(C)N=C=O
InChIInChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3H,1-2H3
InChIKeyBXRMCPOODKVANF-UHFFFAOYSA-N
MW97.12 g/mol
LogP1.25
Rot. Bonds1

About 2-isocyanatobut-2-ene

2-isocyanatobut-2-ene (PubChem CID 86211755) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 2-isocyanatobut-2-ene.

Molecular Properties

Compound Name2-isocyanatobut-2-ene
PubChem CID86211755
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name2-isocyanatobut-2-ene
SMILESCC=C(C)N=C=O
InChIInChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3H,1-2H3
InChIKeyBXRMCPOODKVANF-UHFFFAOYSA-N
XLogP1.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 51.25
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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Related Compounds

2-Isocyanatoprop-1-ene
CID 12963026
2-Isocyanatopenta-2,3-diene
CID 134915163
3-Isocyanatobuta-1,2-diene
CID 15688710
(3E)-3-isocyanatopenta-1,3-diene
CID 21026446
2-Isocyanatobut-1-ene
CID 21572095
3-Isocyanatopenta-1,3-diene
CID 73734444
2-Isocyanatohexa-2,4-diene
CID 124021819
(2E,4Z)-2-isocyanatohexa-2,4-diene
CID 126629279
(2E)-2-isocyanatobut-2-ene
CID 141985687
(3Z)-2-isocyanatopenta-1,3-diene
CID 153684862
CID 53628164
CID 53628164

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobut-2-ene?
The IUPAC name of 2-isocyanatobut-2-ene (CID 86211755) is 2-isocyanatobut-2-ene.
What is the SMILES notation for 2-isocyanatobut-2-ene?
The canonical SMILES for 2-isocyanatobut-2-ene is CC=C(C)N=C=O.
What is the InChIKey of 2-isocyanatobut-2-ene?
The InChIKey is BXRMCPOODKVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5(2)6-4-7/h3H,1-2H3.
What are the key properties of 2-isocyanatobut-2-ene?
2-isocyanatobut-2-ene has a molecular weight of 97.12 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobut-2-ene is sourced from PubChem (CID 86211755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).