2-N-(2,4-dinitrophenyl)propane-1,2-diamine

C9H12N4O4 — CID 63733385

IUPAC2-N-(2,4-dinitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-6(5-10)11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3
InChIKeyYNRAHXAVZQLREN-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.26
Rot. Bonds5

About 2-N-(2,4-dinitrophenyl)propane-1,2-diamine

2-N-(2,4-dinitrophenyl)propane-1,2-diamine (PubChem CID 63733385) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-N-(2,4-dinitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,4-dinitrophenyl)propane-1,2-diamine
PubChem CID63733385
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name2-N-(2,4-dinitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-6(5-10)11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3
InChIKeyYNRAHXAVZQLREN-UHFFFAOYSA-N
XLogP1.26
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2,4-dinitro-N-(1-triethoxysilylpropan-2-yl)aniline
CID 88923083
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
CID 83008002
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-dinitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(2,4-dinitrophenyl)propane-1,2-diamine (CID 63733385) is 2-N-(2,4-dinitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(2,4-dinitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(2,4-dinitrophenyl)propane-1,2-diamine is CC(CN)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(2,4-dinitrophenyl)propane-1,2-diamine?
The InChIKey is YNRAHXAVZQLREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-6(5-10)11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3.
What are the key properties of 2-N-(2,4-dinitrophenyl)propane-1,2-diamine?
2-N-(2,4-dinitrophenyl)propane-1,2-diamine has a molecular weight of 240.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-dinitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 63733385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).