2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline

C11H11N3O5 — CID 58078859

IUPAC2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
SMILESC#CCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O5/c1-2-6-19-7-5-12-10-4-3-9(13(15)16)8-11(10)14(17)18/h1,3-4,8,12H,5-7H2
InChIKeyLEGHPRHCIGQYIW-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.56
Rot. Bonds7

About 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline

2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline (PubChem CID 58078859) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
PubChem CID58078859
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
SMILESC#CCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O5/c1-2-6-19-7-5-12-10-4-3-9(13(15)16)8-11(10)14(17)18/h1,3-4,8,12H,5-7H2
InChIKeyLEGHPRHCIGQYIW-UHFFFAOYSA-N
XLogP1.56
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
CID 161425578
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
3-bromoprop-1-yne;deuterio(fluoro)methane;bis(2-(2,4-dinitroanilino)ethanol);molecular hydrogen;prop-1-yne
CID 157335358

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline?
The IUPAC name of 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline (CID 58078859) is 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline is C#CCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline?
The InChIKey is LEGHPRHCIGQYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-2-6-19-7-5-12-10-4-3-9(13(15)16)8-11(10)14(17)18/h1,3-4,8,12H,5-7H2.
What are the key properties of 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline?
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline has a molecular weight of 265.22 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline is sourced from PubChem (CID 58078859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).