butane-2,3-dione;1-isocyanatopentane

C10H17NO3 — CID 174341882

IUPACbutane-2,3-dione;1-isocyanatopentane
SMILESCC(=O)C(C)=O.CCCCCN=C=O
InChIInChI=1S/C6H11NO.C4H6O2/c1-2-3-4-5-7-6-8;1-3(5)4(2)6/h2-5H2,1H3;1-2H3
InChIKeyFPUCXXOVABVRLM-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.68
Rot. Bonds5

About butane-2,3-dione;1-isocyanatopentane

butane-2,3-dione;1-isocyanatopentane (PubChem CID 174341882) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is butane-2,3-dione;1-isocyanatopentane.

Molecular Properties

Compound Namebutane-2,3-dione;1-isocyanatopentane
PubChem CID174341882
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namebutane-2,3-dione;1-isocyanatopentane
SMILESCC(=O)C(C)=O.CCCCCN=C=O
InChIInChI=1S/C6H11NO.C4H6O2/c1-2-3-4-5-7-6-8;1-3(5)4(2)6/h2-5H2,1H3;1-2H3
InChIKeyFPUCXXOVABVRLM-UHFFFAOYSA-N
XLogP1.68
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 butane-2,3-dione;1-isocyanatopentane?
The IUPAC name of butane-2,3-dione;1-isocyanatopentane (CID 174341882) is butane-2,3-dione;1-isocyanatopentane.
What is the SMILES notation for butane-2,3-dione;1-isocyanatopentane?
The canonical SMILES for butane-2,3-dione;1-isocyanatopentane is CC(=O)C(C)=O.CCCCCN=C=O.
What is the InChIKey of butane-2,3-dione;1-isocyanatopentane?
The InChIKey is FPUCXXOVABVRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C4H6O2/c1-2-3-4-5-7-6-8;1-3(5)4(2)6/h2-5H2,1H3;1-2H3.
What are the key properties of butane-2,3-dione;1-isocyanatopentane?
butane-2,3-dione;1-isocyanatopentane has a molecular weight of 199.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;1-isocyanatopentane is sourced from PubChem (CID 174341882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).