1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea

C13H12N4O5-2 — CID 163160952

IUPAC1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(N([O-])[O-])cc(N(O)O)c1
InChIInChI=1S/C13H12N4O5/c18-13(14-9-4-2-1-3-5-9)15-10-6-11(16(19)20)8-12(7-10)17(21)22/h1-8,19-20H,(H2,14,15,18)/q-2
InChIKeyJRSRPCAIDQKQLR-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.72
Rot. Bonds4

About 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea

1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea (PubChem CID 163160952) has the molecular formula C13H12N4O5-2 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea
PubChem CID163160952
Molecular FormulaC13H12N4O5-2
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(N([O-])[O-])cc(N(O)O)c1
InChIInChI=1S/C13H12N4O5/c18-13(14-9-4-2-1-3-5-9)15-10-6-11(16(19)20)8-12(7-10)17(21)22/h1-8,19-20H,(H2,14,15,18)/q-2
InChIKeyJRSRPCAIDQKQLR-UHFFFAOYSA-N
XLogP2.72
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
1-[[3-[hydroxy(oxido)amino]benzoyl]amino]-3-phenylurea
CID 163182175
1-(3-diphenylphosphanylphenyl)-3-phenylurea
CID 71413565
2-(N-methylanilino)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 32735641
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
1,1-diphenyl-3-(phenylcarbamoyl)urea
CID 71359478
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
1-[4-(chloromethyl)phenyl]-3-phenylurea
CID 15895595
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-[4-[benzyl(ethyl)amino]phenyl]-3-phenylurea
CID 112982864
1-methyl-3-phenylurea;propane
CID 142949663

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea (CID 163160952) is 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cc(N([O-])[O-])cc(N(O)O)c1.
What is the InChIKey of 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea?
The InChIKey is JRSRPCAIDQKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c18-13(14-9-4-2-1-3-5-9)15-10-6-11(16(19)20)8-12(7-10)17(21)22/h1-8,19-20H,(H2,14,15,18)/q-2.
What are the key properties of 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea?
1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea has a molecular weight of 304.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dihydroxyamino)-5-(dioxidoamino)phenyl]-3-phenylurea is sourced from PubChem (CID 163160952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).