3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline

C12H9ClN2O4-2 — CID 163167040

IUPAC3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline
SMILES[O-]N([O-])c1ccc(-c2ccc(N(O)O)cc2)c(Cl)c1
InChIInChI=1S/C12H9ClN2O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7,16-17H/q-2
InChIKeyNLCLQJBSVWGGJT-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.39
Rot. Bonds3

About 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline

3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline (PubChem CID 163167040) has the molecular formula C12H9ClN2O4-2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline.

Molecular Properties

Compound Name3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline
PubChem CID163167040
Molecular FormulaC12H9ClN2O4-2
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline
SMILES[O-]N([O-])c1ccc(-c2ccc(N(O)O)cc2)c(Cl)c1
InChIInChI=1S/C12H9ClN2O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7,16-17H/q-2
InChIKeyNLCLQJBSVWGGJT-UHFFFAOYSA-N
XLogP3.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline?
The IUPAC name of 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline (CID 163167040) is 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline.
What is the SMILES notation for 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline?
The canonical SMILES for 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline is [O-]N([O-])c1ccc(-c2ccc(N(O)O)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline?
The InChIKey is NLCLQJBSVWGGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7,16-17H/q-2.
What are the key properties of 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline?
3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline has a molecular weight of 280.67 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline is sourced from PubChem (CID 163167040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).