4,5-dinitro-N-propylnaphthalen-1-amine

C13H13N3O4 — CID 25215565

IUPAC4,5-dinitro-N-propylnaphthalen-1-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H13N3O4/c1-2-8-14-10-6-7-12(16(19)20)13-9(10)4-3-5-11(13)15(17)18/h3-7,14H,2,8H2,1H3
InChIKeyFDQYAUWIXMRABZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.48
Rot. Bonds5

About 4,5-dinitro-N-propylnaphthalen-1-amine

4,5-dinitro-N-propylnaphthalen-1-amine (PubChem CID 25215565) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4,5-dinitro-N-propylnaphthalen-1-amine.

Molecular Properties

Compound Name4,5-dinitro-N-propylnaphthalen-1-amine
PubChem CID25215565
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4,5-dinitro-N-propylnaphthalen-1-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H13N3O4/c1-2-8-14-10-6-7-12(16(19)20)13-9(10)4-3-5-11(13)15(17)18/h3-7,14H,2,8H2,1H3
InChIKeyFDQYAUWIXMRABZ-UHFFFAOYSA-N
XLogP3.48
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
N-methylmethanamine;5-nitro-N-propylquinolin-4-amine
CID 69400759
5-fluoro-2-nitro-N-propylaniline
CID 50987928
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
N-(3-methylpentyl)-4-nitronaphthalen-1-amine
CID 70524576
1,5,9-trinitrotriphenylene
CID 86227277
2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine
CID 164771378
4-nitro-3-(propylamino)benzonitrile
CID 115763494
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
2-methyl-3-nitro-N-octylaniline
CID 43719582

Frequently Asked Questions

What is the IUPAC name of 4,5-dinitro-N-propylnaphthalen-1-amine?
The IUPAC name of 4,5-dinitro-N-propylnaphthalen-1-amine (CID 25215565) is 4,5-dinitro-N-propylnaphthalen-1-amine.
What is the SMILES notation for 4,5-dinitro-N-propylnaphthalen-1-amine?
The canonical SMILES for 4,5-dinitro-N-propylnaphthalen-1-amine is CCCNc1ccc([N+](=O)[O-])c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 4,5-dinitro-N-propylnaphthalen-1-amine?
The InChIKey is FDQYAUWIXMRABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-8-14-10-6-7-12(16(19)20)13-9(10)4-3-5-11(13)15(17)18/h3-7,14H,2,8H2,1H3.
What are the key properties of 4,5-dinitro-N-propylnaphthalen-1-amine?
4,5-dinitro-N-propylnaphthalen-1-amine has a molecular weight of 275.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitro-N-propylnaphthalen-1-amine is sourced from PubChem (CID 25215565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).