7-amino-3-iminoheptan-2-one

C7H14N2O — CID 123585010

IUPAC7-amino-3-iminoheptan-2-one
SMILES[H]/N=C(\CCCCN)C(C)=O
InChIInChI=1S/C7H14N2O/c1-6(10)7(9)4-2-3-5-8/h9H,2-5,8H2,1H3/b9-7+
InChIKeyKIGDLMFUAFFFOB-VQHVLOKHSA-N
MW142.20 g/mol
LogP0.72
Rot. Bonds5

About 7-amino-3-iminoheptan-2-one

7-amino-3-iminoheptan-2-one (PubChem CID 123585010) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 7-amino-3-iminoheptan-2-one.

Molecular Properties

Compound Name7-amino-3-iminoheptan-2-one
PubChem CID123585010
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name7-amino-3-iminoheptan-2-one
SMILES[H]/N=C(\CCCCN)C(C)=O
InChIInChI=1S/C7H14N2O/c1-6(10)7(9)4-2-3-5-8/h9H,2-5,8H2,1H3/b9-7+
InChIKeyKIGDLMFUAFFFOB-VQHVLOKHSA-N
XLogP0.72
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-iminoheptan-2-one?
The IUPAC name of 7-amino-3-iminoheptan-2-one (CID 123585010) is 7-amino-3-iminoheptan-2-one.
What is the SMILES notation for 7-amino-3-iminoheptan-2-one?
The canonical SMILES for 7-amino-3-iminoheptan-2-one is [H]/N=C(\CCCCN)C(C)=O.
What is the InChIKey of 7-amino-3-iminoheptan-2-one?
The InChIKey is KIGDLMFUAFFFOB-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H14N2O/c1-6(10)7(9)4-2-3-5-8/h9H,2-5,8H2,1H3/b9-7+.
What are the key properties of 7-amino-3-iminoheptan-2-one?
7-amino-3-iminoheptan-2-one has a molecular weight of 142.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-iminoheptan-2-one is sourced from PubChem (CID 123585010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).