5-chloro-3-nitrobenzene-1,2-diamine

C6H6ClN3O2 — CID 5361091

IUPAC5-chloro-3-nitrobenzene-1,2-diamine
SMILESNc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C6H6ClN3O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,8-9H2
InChIKeyPIPKLZRJGNJMBY-UHFFFAOYSA-N
MW187.59 g/mol
LogP1.41
Rot. Bonds1

About 5-chloro-3-nitrobenzene-1,2-diamine

5-chloro-3-nitrobenzene-1,2-diamine (PubChem CID 5361091) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is 5-chloro-3-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name5-chloro-3-nitrobenzene-1,2-diamine
PubChem CID5361091
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name5-chloro-3-nitrobenzene-1,2-diamine
SMILESNc1cc(Cl)cc([N+](=O)[O-])c1N
InChIInChI=1S/C6H6ClN3O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,8-9H2
InChIKeyPIPKLZRJGNJMBY-UHFFFAOYSA-N
XLogP1.41
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-nitrobenzene-1,2-diamine?
The IUPAC name of 5-chloro-3-nitrobenzene-1,2-diamine (CID 5361091) is 5-chloro-3-nitrobenzene-1,2-diamine.
What is the SMILES notation for 5-chloro-3-nitrobenzene-1,2-diamine?
The canonical SMILES for 5-chloro-3-nitrobenzene-1,2-diamine is Nc1cc(Cl)cc([N+](=O)[O-])c1N.
What is the InChIKey of 5-chloro-3-nitrobenzene-1,2-diamine?
The InChIKey is PIPKLZRJGNJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,8-9H2.
What are the key properties of 5-chloro-3-nitrobenzene-1,2-diamine?
5-chloro-3-nitrobenzene-1,2-diamine has a molecular weight of 187.59 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitrobenzene-1,2-diamine is sourced from PubChem (CID 5361091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).