4-amino-2-iminoheptan-3-one

C7H14N2O — CID 123787114

IUPAC4-amino-2-iminoheptan-3-one
SMILES[H]/N=C(\C)C(=O)C(N)CCC
InChIInChI=1S/C7H14N2O/c1-3-4-6(9)7(10)5(2)8/h6,8H,3-4,9H2,1-2H3/b8-5+
InChIKeySHIURTXACAOZFM-VMPITWQZSA-N
MW142.20 g/mol
LogP0.72
Rot. Bonds4

About 4-amino-2-iminoheptan-3-one

4-amino-2-iminoheptan-3-one (PubChem CID 123787114) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-amino-2-iminoheptan-3-one.

Molecular Properties

Compound Name4-amino-2-iminoheptan-3-one
PubChem CID123787114
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name4-amino-2-iminoheptan-3-one
SMILES[H]/N=C(\C)C(=O)C(N)CCC
InChIInChI=1S/C7H14N2O/c1-3-4-6(9)7(10)5(2)8/h6,8H,3-4,9H2,1-2H3/b8-5+
InChIKeySHIURTXACAOZFM-VMPITWQZSA-N
XLogP0.72
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Aminoheptan-3-one
CID 53908500
(3S)-5-imino-3-(methylamino)hexan-2-one
CID 59059982
(4S)-4-aminoheptan-3-one
CID 88925772
(4R)-4-aminoheptan-3-one
CID 89519316
3-Amino-7-iminoheptan-2-one
CID 117791277
3-Amino-5,6-bis(methylimino)hexan-2-one
CID 123186515
3-Amino-6-ethylimino-5-iminohexan-2-one
CID 123531158
7-Amino-3-iminoheptan-2-one
CID 123585010
4-Amino-3-iminopentan-2-one
CID 123839236
3-Amino-1,6-diiminohexan-2-one
CID 140346678
(3S)-3-amino-1-iminoheptan-2-one
CID 145576291
(2S,6S)-2,6-diamino-4-iminononan-5-one
CID 154960042

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-iminoheptan-3-one?
The IUPAC name of 4-amino-2-iminoheptan-3-one (CID 123787114) is 4-amino-2-iminoheptan-3-one.
What is the SMILES notation for 4-amino-2-iminoheptan-3-one?
The canonical SMILES for 4-amino-2-iminoheptan-3-one is [H]/N=C(\C)C(=O)C(N)CCC.
What is the InChIKey of 4-amino-2-iminoheptan-3-one?
The InChIKey is SHIURTXACAOZFM-VMPITWQZSA-N. The full InChI is InChI=1S/C7H14N2O/c1-3-4-6(9)7(10)5(2)8/h6,8H,3-4,9H2,1-2H3/b8-5+.
What are the key properties of 4-amino-2-iminoheptan-3-one?
4-amino-2-iminoheptan-3-one has a molecular weight of 142.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-iminoheptan-3-one is sourced from PubChem (CID 123787114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).