1,4-diaminohexan-2-one

C6H14N2O — CID 151855121

IUPAC1,4-diaminohexan-2-one
SMILESCCC(N)CC(=O)CN
InChIInChI=1S/C6H14N2O/c1-2-5(8)3-6(9)4-7/h5H,2-4,7-8H2,1H3
InChIKeySJNHHYQRXRKYRX-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.36
Rot. Bonds4

About 1,4-diaminohexan-2-one

1,4-diaminohexan-2-one (PubChem CID 151855121) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is 1,4-diaminohexan-2-one.

Molecular Properties

Compound Name1,4-diaminohexan-2-one
PubChem CID151855121
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name1,4-diaminohexan-2-one
SMILESCCC(N)CC(=O)CN
InChIInChI=1S/C6H14N2O/c1-2-5(8)3-6(9)4-7/h5H,2-4,7-8H2,1H3
InChIKeySJNHHYQRXRKYRX-UHFFFAOYSA-N
XLogP-0.36
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diaminohexan-2-one?
The IUPAC name of 1,4-diaminohexan-2-one (CID 151855121) is 1,4-diaminohexan-2-one.
What is the SMILES notation for 1,4-diaminohexan-2-one?
The canonical SMILES for 1,4-diaminohexan-2-one is CCC(N)CC(=O)CN.
What is the InChIKey of 1,4-diaminohexan-2-one?
The InChIKey is SJNHHYQRXRKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c1-2-5(8)3-6(9)4-7/h5H,2-4,7-8H2,1H3.
What are the key properties of 1,4-diaminohexan-2-one?
1,4-diaminohexan-2-one has a molecular weight of 130.19 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminohexan-2-one is sourced from PubChem (CID 151855121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).