1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea

C15H15N3O6 — CID 22503929

IUPAC1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCC(O)c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O6/c19-12-6-1-9(7-13(12)20)14(21)8-16-15(22)17-10-2-4-11(5-3-10)18(23)24/h1-7,14,19-21H,8H2,(H2,16,17,22)
InChIKeyWJBZFXRJDFVHCA-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.86
Rot. Bonds5

About 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea

1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea (PubChem CID 22503929) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
PubChem CID22503929
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCC(O)c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O6/c19-12-6-1-9(7-13(12)20)14(21)8-16-15(22)17-10-2-4-11(5-3-10)18(23)24/h1-7,14,19-21H,8H2,(H2,16,17,22)
InChIKeyWJBZFXRJDFVHCA-UHFFFAOYSA-N
XLogP1.86
TPSA144.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
CID 95783435
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 46800287
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea (CID 22503929) is 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea is O=C(NCC(O)c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea?
The InChIKey is WJBZFXRJDFVHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c19-12-6-1-9(7-13(12)20)14(21)8-16-15(22)17-10-2-4-11(5-3-10)18(23)24/h1-7,14,19-21H,8H2,(H2,16,17,22).
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea?
1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea has a molecular weight of 333.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 22503929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).