1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea

C12H11N3O3 — CID 3059719

IUPAC1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea
SMILESCNC(=O)/N=N/c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C12H11N3O3/c1-13-12(18)15-14-9-6-10(16)11(17)8-5-3-2-4-7(8)9/h2-6,16-17H,1H3,(H,13,18)/b15-14+
InChIKeyTUMYIVZDWYLZAV-CCEZHUSRSA-N
MW245.24 g/mol
LogP2.67
Rot. Bonds1

About 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea

1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea (PubChem CID 3059719) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea.

Molecular Properties

Compound Name1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea
PubChem CID3059719
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea
SMILESCNC(=O)/N=N/c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C12H11N3O3/c1-13-12(18)15-14-9-6-10(16)11(17)8-5-3-2-4-7(8)9/h2-6,16-17H,1H3,(H,13,18)/b15-14+
InChIKeyTUMYIVZDWYLZAV-CCEZHUSRSA-N
XLogP2.67
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea?
The IUPAC name of 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea (CID 3059719) is 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea.
What is the SMILES notation for 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea?
The canonical SMILES for 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea is CNC(=O)/N=N/c1cc(O)c(O)c2ccccc12.
What is the InChIKey of 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea?
The InChIKey is TUMYIVZDWYLZAV-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-13-12(18)15-14-9-6-10(16)11(17)8-5-3-2-4-7(8)9/h2-6,16-17H,1H3,(H,13,18)/b15-14+.
What are the key properties of 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea?
1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea has a molecular weight of 245.24 g/mol, XLogP of 2.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxynaphthalen-1-yl)imino-3-methylurea is sourced from PubChem (CID 3059719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).