1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine

C8H11N3O2 — CID 80770276

IUPAC1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O2/c1-9-6-3-7(10-2)5-8(4-6)11(12)13/h3-5,9-10H,1-2H3
InChIKeyHIIXKOULEGUDJF-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.68
Rot. Bonds3

About 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80770276) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
PubChem CID80770276
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O2/c1-9-6-3-7(10-2)5-8(4-6)11(12)13/h3-5,9-10H,1-2H3
InChIKeyHIIXKOULEGUDJF-UHFFFAOYSA-N
XLogP1.68
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
CID 80841904
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine (CID 80770276) is 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine is CNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is HIIXKOULEGUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-9-6-3-7(10-2)5-8(4-6)11(12)13/h3-5,9-10H,1-2H3.
What are the key properties of 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 181.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80770276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).