1-(propan-2-ylamino)hept-5-yn-2-one

C10H17NO — CID 19817204

IUPAC1-(propan-2-ylamino)hept-5-yn-2-one
SMILESCC#CCCC(=O)CNC(C)C
InChIInChI=1S/C10H17NO/c1-4-5-6-7-10(12)8-11-9(2)3/h9,11H,6-8H2,1-3H3
InChIKeyDGQCDVTTWHJJDA-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.36
Rot. Bonds5

About 1-(propan-2-ylamino)hept-5-yn-2-one

1-(propan-2-ylamino)hept-5-yn-2-one (PubChem CID 19817204) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(propan-2-ylamino)hept-5-yn-2-one.

Molecular Properties

Compound Name1-(propan-2-ylamino)hept-5-yn-2-one
PubChem CID19817204
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(propan-2-ylamino)hept-5-yn-2-one
SMILESCC#CCCC(=O)CNC(C)C
InChIInChI=1S/C10H17NO/c1-4-5-6-7-10(12)8-11-9(2)3/h9,11H,6-8H2,1-3H3
InChIKeyDGQCDVTTWHJJDA-UHFFFAOYSA-N
XLogP1.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)hept-5-yn-2-one?
The IUPAC name of 1-(propan-2-ylamino)hept-5-yn-2-one (CID 19817204) is 1-(propan-2-ylamino)hept-5-yn-2-one.
What is the SMILES notation for 1-(propan-2-ylamino)hept-5-yn-2-one?
The canonical SMILES for 1-(propan-2-ylamino)hept-5-yn-2-one is CC#CCCC(=O)CNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)hept-5-yn-2-one?
The InChIKey is DGQCDVTTWHJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-5-6-7-10(12)8-11-9(2)3/h9,11H,6-8H2,1-3H3.
What are the key properties of 1-(propan-2-ylamino)hept-5-yn-2-one?
1-(propan-2-ylamino)hept-5-yn-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)hept-5-yn-2-one is sourced from PubChem (CID 19817204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).