1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine

C9H12N4O2 — CID 166950262

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
SMILESC/N=C(\N)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C9H12N4O2/c1-11-9(10)13-12-5-6-2-3-7(14)8(15)4-6/h2-5,14-15H,1H3,(H3,10,11,13)/b12-5+
InChIKeyMQSPLDPQRGJPHZ-LFYBBSHMSA-N
MW208.22 g/mol
LogP-0.03
Rot. Bonds2

About 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine (PubChem CID 166950262) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
PubChem CID166950262
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
SMILESC/N=C(\N)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C9H12N4O2/c1-11-9(10)13-12-5-6-2-3-7(14)8(15)4-6/h2-5,14-15H,1H3,(H3,10,11,13)/b12-5+
InChIKeyMQSPLDPQRGJPHZ-LFYBBSHMSA-N
XLogP-0.03
TPSA103.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 162326957
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
4-[(E)-(methylhydrazinylidene)methyl]benzene-1,2-diol
CID 136786728
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-(3-methoxyphenyl)methylideneamino]-2-methylguanidine
CID 166950258
N-[(3,4-dihydroxyphenyl)methylideneamino]hexanamide
CID 2317832
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
CID 5021089

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine (CID 166950262) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine is C/N=C(\N)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine?
The InChIKey is MQSPLDPQRGJPHZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-11-9(10)13-12-5-6-2-3-7(14)8(15)4-6/h2-5,14-15H,1H3,(H3,10,11,13)/b12-5+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine has a molecular weight of 208.22 g/mol, XLogP of -0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine is sourced from PubChem (CID 166950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).