2-chloro-5-nitrobenzene-1,4-diamine

C6H6ClN3O2 — CID 5484290

IUPAC2-chloro-5-nitrobenzene-1,4-diamine
SMILESNc1cc([N+](=O)[O-])c(N)cc1Cl
InChIInChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
InChIKeyVUNAQOGRLGNALG-UHFFFAOYSA-N
MW187.59 g/mol
LogP1.41
Rot. Bonds1

About 2-chloro-5-nitrobenzene-1,4-diamine

2-chloro-5-nitrobenzene-1,4-diamine (PubChem CID 5484290) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-nitrobenzene-1,4-diamine
PubChem CID5484290
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name2-chloro-5-nitrobenzene-1,4-diamine
SMILESNc1cc([N+](=O)[O-])c(N)cc1Cl
InChIInChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
InChIKeyVUNAQOGRLGNALG-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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Related Compounds

CID 8492
CID 8492
CID 6979
CID 6979
CID 12477
CID 12477
CID 21484
CID 21484
CID 22691
CID 22691
CID 75893
CID 75893
CID 23108
CID 23108
CID 33097
CID 33097
CID 69855
CID 69855
CID 19052
CID 19052
CID 5361091
CID 5361091
CID 74218
CID 74218

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzene-1,4-diamine?
The IUPAC name of 2-chloro-5-nitrobenzene-1,4-diamine (CID 5484290) is 2-chloro-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-nitrobenzene-1,4-diamine is Nc1cc([N+](=O)[O-])c(N)cc1Cl.
What is the InChIKey of 2-chloro-5-nitrobenzene-1,4-diamine?
The InChIKey is VUNAQOGRLGNALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2.
What are the key properties of 2-chloro-5-nitrobenzene-1,4-diamine?
2-chloro-5-nitrobenzene-1,4-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 2-chloro-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 5484290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).