hexan-2-one;molecular nitrogen

C6H12N2O — CID 174442577

IUPAChexan-2-one;molecular nitrogen
SMILESCCCCC(C)=O.N#N
InChIInChI=1S/C6H12O.N2/c1-3-4-5-6(2)7;1-2/h3-5H2,1-2H3;
InChIKeyJWMUKWQIQJHXPR-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.80
Rot. Bonds3

About hexan-2-one;molecular nitrogen

hexan-2-one;molecular nitrogen (PubChem CID 174442577) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is hexan-2-one;molecular nitrogen.

Molecular Properties

Compound Namehexan-2-one;molecular nitrogen
PubChem CID174442577
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Namehexan-2-one;molecular nitrogen
SMILESCCCCC(C)=O.N#N
InChIInChI=1S/C6H12O.N2/c1-3-4-5-6(2)7;1-2/h3-5H2,1-2H3;
InChIKeyJWMUKWQIQJHXPR-UHFFFAOYSA-N
XLogP1.80
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexan-2-one;molecular nitrogen?
The IUPAC name of hexan-2-one;molecular nitrogen (CID 174442577) is hexan-2-one;molecular nitrogen.
What is the SMILES notation for hexan-2-one;molecular nitrogen?
The canonical SMILES for hexan-2-one;molecular nitrogen is CCCCC(C)=O.N#N.
What is the InChIKey of hexan-2-one;molecular nitrogen?
The InChIKey is JWMUKWQIQJHXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.N2/c1-3-4-5-6(2)7;1-2/h3-5H2,1-2H3;.
What are the key properties of hexan-2-one;molecular nitrogen?
hexan-2-one;molecular nitrogen has a molecular weight of 128.17 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-one;molecular nitrogen is sourced from PubChem (CID 174442577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).