4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine

C6H5ClN2O4-2 — CID 163164042

IUPAC4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1ccc(Cl)c(N(O)O)c1
InChIInChI=1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3,12-13H/q-2
InChIKeyOAPZWEWOIJEBIH-UHFFFAOYSA-N
MW204.57 g/mol
LogP1.73
Rot. Bonds2

About 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine

4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine (PubChem CID 163164042) has the molecular formula C6H5ClN2O4-2 and a molecular weight of 204.57 g/mol. Its IUPAC name is 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
PubChem CID163164042
Molecular FormulaC6H5ClN2O4-2
Molecular Weight204.57 g/mol
Exact Mass203.99
IUPAC Name4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1ccc(Cl)c(N(O)O)c1
InChIInChI=1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3,12-13H/q-2
InChIKeyOAPZWEWOIJEBIH-UHFFFAOYSA-N
XLogP1.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.57
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethyl]phenyl]ethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163166263
3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline
CID 163167040
4-[2-[4-[2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethenyl]phenyl]ethenyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163177852
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-2,2,2-trifluoroacetamide
CID 163147693
N-(4-chloro-3-methylphenyl)-N-oxidohydroxylamine
CID 163146567
3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine
CID 21144817
3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine
CID 163118665
2-N,2-N-dihydroxy-1-N-(2-methylprop-2-enylideneamino)-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163172164
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
CID 163154528
N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
CID 21157423
5-[3-(aminomethyl)-5-chloroindol-1-yl]sulfonyl-2-chloro-N,N-dihydroxyaniline
CID 89025753
(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 20834114

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine (CID 163164042) is 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine is [O-]N([O-])c1ccc(Cl)c(N(O)O)c1.
What is the InChIKey of 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
The InChIKey is OAPZWEWOIJEBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3,12-13H/q-2.
What are the key properties of 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine has a molecular weight of 204.57 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine is sourced from PubChem (CID 163164042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).