5-nitrobenzene-1,3-diamine

C6H7N3O2 — CID 21134

IUPAC5-nitrobenzene-1,3-diamine
SMILESNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2
InChIKeyDFWXYHZQNLIBLY-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.76
Rot. Bonds1

About 5-nitrobenzene-1,3-diamine

5-nitrobenzene-1,3-diamine (PubChem CID 21134) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name5-nitrobenzene-1,3-diamine
PubChem CID21134
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name5-nitrobenzene-1,3-diamine
SMILESNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2
InChIKeyDFWXYHZQNLIBLY-UHFFFAOYSA-N
XLogP0.76
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.76
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

Nitrobenzene
CID 7416
4-Nitroaniline
CID 7475
M-Phenylenediamine
CID 7935
2-Amino-4,6-Dinitrotoluene
CID 37182
1,3-Dinitrobenzene
CID 7452
2-Nitro-4-phenylenediamine
CID 4338370
4-Nitro-1,2-phenylenediamine
CID 5111791
3-Nitroaniline
CID 7423
4-Amino-2,6-Dinitrotoluene
CID 29574
1,4-Dinitrobenzene
CID 7492
2,4-Dinitroaniline
CID 7321
2-Nitroaniline
CID 6946

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,3-diamine?
The IUPAC name of 5-nitrobenzene-1,3-diamine (CID 21134) is 5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 5-nitrobenzene-1,3-diamine?
The canonical SMILES for 5-nitrobenzene-1,3-diamine is Nc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitrobenzene-1,3-diamine?
The InChIKey is DFWXYHZQNLIBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2.
What are the key properties of 5-nitrobenzene-1,3-diamine?
5-nitrobenzene-1,3-diamine has a molecular weight of 153.14 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 21134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).