2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine

C10H12N4O2 — CID 135604801

IUPAC2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1ccccc(=O)c1O
InChIInChI=1S/C10H12N4O2/c1-6(13-14-10(11)12)7-4-2-3-5-8(15)9(7)16/h2-5H,1H3,(H,15,16)(H4,11,12,14)/b13-6+
InChIKeyJJZNSVJMDTUWPY-AWNIVKPZSA-N
MW220.23 g/mol
LogP-0.25
Rot. Bonds2

About 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine

2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine (PubChem CID 135604801) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine
PubChem CID135604801
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1ccccc(=O)c1O
InChIInChI=1S/C10H12N4O2/c1-6(13-14-10(11)12)7-4-2-3-5-8(15)9(7)16/h2-5H,1H3,(H,15,16)(H4,11,12,14)/b13-6+
InChIKeyJJZNSVJMDTUWPY-AWNIVKPZSA-N
XLogP-0.25
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-1-[2-amino-3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261943
2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
CID 172929445
2-[(Z)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 136755547
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine
CID 135527034
2-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]guanidine
CID 9017468
2-[(E)-1-(2-hydroxyphenyl)ethylidenehydrazinylidene]propanoic acid
CID 137035148
2-[(E)-1-(4-phenylphenyl)ethylideneamino]guanidine;hydrochloride
CID 54612215
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 135589785
2-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]guanidine
CID 9058020
2-[1-(2,4-difluorophenyl)ethylideneamino]guanidine
CID 78607456
2-[1-(4-chloro-2-fluorophenyl)ethylideneamino]guanidine
CID 140813804
2-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]guanidine;nitric acid
CID 135534479

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine (CID 135604801) is 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1ccccc(=O)c1O.
What is the InChIKey of 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine?
The InChIKey is JJZNSVJMDTUWPY-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6(13-14-10(11)12)7-4-2-3-5-8(15)9(7)16/h2-5H,1H3,(H,15,16)(H4,11,12,14)/b13-6+.
What are the key properties of 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine?
2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine has a molecular weight of 220.23 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)ethylideneamino]guanidine is sourced from PubChem (CID 135604801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).