2,6-diaminohepta-2,5-dien-4-one

C7H12N2O — CID 74377910

IUPAC2,6-diaminohepta-2,5-dien-4-one
SMILESCC(N)=CC(=O)C=C(C)N
InChIInChI=1S/C7H12N2O/c1-5(8)3-7(10)4-6(2)9/h3-4H,8-9H2,1-2H3
InChIKeyIRMAZJDXUCAMQK-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.28
Rot. Bonds2

About 2,6-diaminohepta-2,5-dien-4-one

2,6-diaminohepta-2,5-dien-4-one (PubChem CID 74377910) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 2,6-diaminohepta-2,5-dien-4-one.

Molecular Properties

Compound Name2,6-diaminohepta-2,5-dien-4-one
PubChem CID74377910
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name2,6-diaminohepta-2,5-dien-4-one
SMILESCC(N)=CC(=O)C=C(C)N
InChIInChI=1S/C7H12N2O/c1-5(8)3-7(10)4-6(2)9/h3-4H,8-9H2,1-2H3
InChIKeyIRMAZJDXUCAMQK-UHFFFAOYSA-N
XLogP0.28
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-methylhepta-2,5-dien-4-one
CID 140829614
(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
CID 163530566
acetamide
CID 139024037
(2E,4Z)-5-amino-2,3-dimethylhexa-2,4-dienal
CID 118527640
(2Z,4Z)-4-methylhexa-2,4-dien-2-amine
CID 126728104
(Z)-3-amino-N-propan-2-ylbut-2-enamide
CID 55280984
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
CID 87744748
(Z,6R)-2-amino-6-hydroxyhept-2-en-4-one
CID 55285585
(Z)-3-amino-N-(methylideneamino)but-2-enamide
CID 129066381
acetamide;titanium
CID 159756610
acetamide;bismuthane
CID 174469104

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohepta-2,5-dien-4-one?
The IUPAC name of 2,6-diaminohepta-2,5-dien-4-one (CID 74377910) is 2,6-diaminohepta-2,5-dien-4-one.
What is the SMILES notation for 2,6-diaminohepta-2,5-dien-4-one?
The canonical SMILES for 2,6-diaminohepta-2,5-dien-4-one is CC(N)=CC(=O)C=C(C)N.
What is the InChIKey of 2,6-diaminohepta-2,5-dien-4-one?
The InChIKey is IRMAZJDXUCAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(8)3-7(10)4-6(2)9/h3-4H,8-9H2,1-2H3.
What are the key properties of 2,6-diaminohepta-2,5-dien-4-one?
2,6-diaminohepta-2,5-dien-4-one has a molecular weight of 140.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohepta-2,5-dien-4-one is sourced from PubChem (CID 74377910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).