acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene

C9H7NO2 — CID 87233267

IUPACacetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)N=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H3NO2/c1-2-5-4-6(5)3-1;1-3(6)4-2-5/h1-4H;1H3
InChIKeyIVSYMWPIYISMQL-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.54
Rot. Bonds

About acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene

acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 87233267) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Nameacetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID87233267
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Nameacetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)N=C=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H3NO2/c1-2-5-4-6(5)3-1;1-3(6)4-2-5/h1-4H;1H3
InChIKeyIVSYMWPIYISMQL-UHFFFAOYSA-N
XLogP1.54
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.54
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 acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 87233267) is acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene is CC(=O)N=C=O.c1cc2cc-2c1.
What is the InChIKey of acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is IVSYMWPIYISMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H3NO2/c1-2-5-4-6(5)3-1;1-3(6)4-2-5/h1-4H;1H3.
What are the key properties of acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene?
acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 161.16 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl isocyanate;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 87233267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).