4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione

C10H16N2O2 — CID 173498344

IUPAC4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
SMILES[H]/N=C/C(C(=O)C(C)C)=C(N)CC(C)=O
InChIInChI=1S/C10H16N2O2/c1-6(2)10(14)8(5-11)9(12)4-7(3)13/h5-6,11H,4,12H2,1-3H3/b9-8?,11-5+
InChIKeyWCMAHZVNTIZHSP-IJIYPFQUSA-N
MW196.25 g/mol
LogP1.05
Rot. Bonds5

About 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione

4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione (PubChem CID 173498344) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione.

Molecular Properties

Compound Name4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
PubChem CID173498344
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
SMILES[H]/N=C/C(C(=O)C(C)C)=C(N)CC(C)=O
InChIInChI=1S/C10H16N2O2/c1-6(2)10(14)8(5-11)9(12)4-7(3)13/h5-6,11H,4,12H2,1-3H3/b9-8?,11-5+
InChIKeyWCMAHZVNTIZHSP-IJIYPFQUSA-N
XLogP1.05
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
CID 135746746
(Z)-4,5-diamino-2-methylhex-4-en-3-one
CID 163437311
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate
CID 169172568
(E)-3,4-dimethyl-2-prop-1-en-2-ylpent-2-en-1-imine
CID 166998459
(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide
CID 163605902
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
CID 169172822
(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
CID 143664817
(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
CID 135706819
3-amino-1-iminobutan-2-one
CID 174343794
(2E)-1-imino-5-methylhexa-2,4-dien-2-amine
CID 134240069
(Z)-3-methanimidoyl-2,2,6-trimethylhept-3-en-4-amine
CID 176949757
(5S)-5-amino-1-iminoheptane-2,6-dione
CID 174311623

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione?
The IUPAC name of 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione (CID 173498344) is 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione.
What is the SMILES notation for 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione?
The canonical SMILES for 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione is [H]/N=C/C(C(=O)C(C)C)=C(N)CC(C)=O.
What is the InChIKey of 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione?
The InChIKey is WCMAHZVNTIZHSP-IJIYPFQUSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6(2)10(14)8(5-11)9(12)4-7(3)13/h5-6,11H,4,12H2,1-3H3/b9-8?,11-5+.
What are the key properties of 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione?
4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione has a molecular weight of 196.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione is sourced from PubChem (CID 173498344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).