benzene;isocyanic acid;propane

C14H24N2O2 — CID 174890034

IUPACbenzene;isocyanic acid;propane
SMILESCCC.CCC.N=C=O.N=C=O.c1ccccc1
InChIInChI=1S/C6H6.2C3H8.2CHNO/c1-2-4-6-5-3-1;2*1-3-2;2*2-1-3/h1-6H;2*3H2,1-2H3;2*2H
InChIKeyXMHSGPGGEULXSP-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.32
Rot. Bonds

About benzene;isocyanic acid;propane

benzene;isocyanic acid;propane (PubChem CID 174890034) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is benzene;isocyanic acid;propane.

Molecular Properties

Compound Namebenzene;isocyanic acid;propane
PubChem CID174890034
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namebenzene;isocyanic acid;propane
SMILESCCC.CCC.N=C=O.N=C=O.c1ccccc1
InChIInChI=1S/C6H6.2C3H8.2CHNO/c1-2-4-6-5-3-1;2*1-3-2;2*2-1-3/h1-6H;2*3H2,1-2H3;2*2H
InChIKeyXMHSGPGGEULXSP-UHFFFAOYSA-N
XLogP4.32
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 benzene;isocyanic acid;propane?
The IUPAC name of benzene;isocyanic acid;propane (CID 174890034) is benzene;isocyanic acid;propane.
What is the SMILES notation for benzene;isocyanic acid;propane?
The canonical SMILES for benzene;isocyanic acid;propane is CCC.CCC.N=C=O.N=C=O.c1ccccc1.
What is the InChIKey of benzene;isocyanic acid;propane?
The InChIKey is XMHSGPGGEULXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.2C3H8.2CHNO/c1-2-4-6-5-3-1;2*1-3-2;2*2-1-3/h1-6H;2*3H2,1-2H3;2*2H.
What are the key properties of benzene;isocyanic acid;propane?
benzene;isocyanic acid;propane has a molecular weight of 252.36 g/mol, XLogP of 4.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;isocyanic acid;propane is sourced from PubChem (CID 174890034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).