(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one

C10H13N3O — CID 169189998

IUPAC(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
SMILESC=C/C(=C\N=C)C(=O)/C(N)=C/C=C\N
InChIInChI=1S/C10H13N3O/c1-3-8(7-13-2)10(14)9(12)5-4-6-11/h3-7H,1-2,11-12H2/b6-4-,8-7+,9-5-
InChIKeyGEESFOZTZSGQHE-ZYORNSTCSA-N
MW191.23 g/mol
LogP0.64
Rot. Bonds5

About (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one

(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one (PubChem CID 169189998) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one.

Molecular Properties

Compound Name(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
PubChem CID169189998
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
SMILESC=C/C(=C\N=C)C(=O)/C(N)=C/C=C\N
InChIInChI=1S/C10H13N3O/c1-3-8(7-13-2)10(14)9(12)5-4-6-11/h3-7H,1-2,11-12H2/b6-4-,8-7+,9-5-
InChIKeyGEESFOZTZSGQHE-ZYORNSTCSA-N
XLogP0.64
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.64
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoic acid
CID 87631793
(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane
CID 143019358
(Z)-2-amino-3-(methylideneamino)-1-phosphanylprop-2-en-1-one
CID 161415008
(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
CID 118428989
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
(2E)-2-[(1-aminoethylideneamino)methylidene]but-3-enoic acid
CID 123481340
(E,2E)-3-amino-2-[(methylideneamino)methylidene]pent-3-enal;methoxymethane
CID 153392281
(3Z)-buta-1,3-diene-1,1,4-triamine;ethane
CID 144743431
CID 155693595
CID 155693595
(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide
CID 144541719
(2E)-2-(methyliminomethyl)penta-2,4-dienamide
CID 143715674
N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
CID 170568622

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one?
The IUPAC name of (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one (CID 169189998) is (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one.
What is the SMILES notation for (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one?
The canonical SMILES for (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one is C=C/C(=C\N=C)C(=O)/C(N)=C/C=C\N.
What is the InChIKey of (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one?
The InChIKey is GEESFOZTZSGQHE-ZYORNSTCSA-N. The full InChI is InChI=1S/C10H13N3O/c1-3-8(7-13-2)10(14)9(12)5-4-6-11/h3-7H,1-2,11-12H2/b6-4-,8-7+,9-5-.
What are the key properties of (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one?
(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one has a molecular weight of 191.23 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one is sourced from PubChem (CID 169189998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).