benzene-1,4-diol;1,3-diaminourea

C7H12N4O3 — CID 19387491

IUPACbenzene-1,4-diol;1,3-diaminourea
SMILESNNC(=O)NN.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.CH6N4O/c7-5-1-2-6(8)4-3-5;2-4-1(6)5-3/h1-4,7-8H;2-3H2,(H2,4,5,6)
InChIKeyKYOMEGNBULNCBE-UHFFFAOYSA-N
MW200.20 g/mol
LogP-0.87
Rot. Bonds

About benzene-1,4-diol;1,3-diaminourea

benzene-1,4-diol;1,3-diaminourea (PubChem CID 19387491) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is benzene-1,4-diol;1,3-diaminourea.

Molecular Properties

Compound Namebenzene-1,4-diol;1,3-diaminourea
PubChem CID19387491
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Namebenzene-1,4-diol;1,3-diaminourea
SMILESNNC(=O)NN.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.CH6N4O/c7-5-1-2-6(8)4-3-5;2-4-1(6)5-3/h1-4,7-8H;2-3H2,(H2,4,5,6)
InChIKeyKYOMEGNBULNCBE-UHFFFAOYSA-N
XLogP-0.87
TPSA133.63 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500200.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diaminourea;phosphane
CID 159962214
benzene-1,4-diol;carbamic acid
CID 158152403
bis(benzene-1,4-diol);carbonic acid
CID 68999082
1-amino-3-(3-hydroxyphenyl)urea
CID 23273555
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
benzene-1,4-diol;pentane-2,4-dione
CID 66906799
1,3-diaminourea;nitric acid;zinc
CID 175035338
argon;benzene-1,4-diol
CID 71441175
CID 158795306
CID 158795306
benzene-1,4-diol;hydron
CID 137356428
4-(4-hydroxyphenyl)sulfanylpentanehydrazide
CID 63581994
[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 6950158

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;1,3-diaminourea?
The IUPAC name of benzene-1,4-diol;1,3-diaminourea (CID 19387491) is benzene-1,4-diol;1,3-diaminourea.
What is the SMILES notation for benzene-1,4-diol;1,3-diaminourea?
The canonical SMILES for benzene-1,4-diol;1,3-diaminourea is NNC(=O)NN.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;1,3-diaminourea?
The InChIKey is KYOMEGNBULNCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.CH6N4O/c7-5-1-2-6(8)4-3-5;2-4-1(6)5-3/h1-4,7-8H;2-3H2,(H2,4,5,6).
What are the key properties of benzene-1,4-diol;1,3-diaminourea?
benzene-1,4-diol;1,3-diaminourea has a molecular weight of 200.20 g/mol, XLogP of -0.87, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;1,3-diaminourea is sourced from PubChem (CID 19387491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).