2,4-dinitro-N-pent-4-ynylaniline

C11H11N3O4 — CID 103704472

IUPAC2,4-dinitro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-2-3-4-7-12-10-6-5-9(13(15)16)8-11(10)14(17)18/h1,5-6,8,12H,3-4,7H2
InChIKeyTZIKWIHPIPVEKE-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.33
Rot. Bonds6

About 2,4-dinitro-N-pent-4-ynylaniline

2,4-dinitro-N-pent-4-ynylaniline (PubChem CID 103704472) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2,4-dinitro-N-pent-4-ynylaniline.

Molecular Properties

Compound Name2,4-dinitro-N-pent-4-ynylaniline
PubChem CID103704472
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2,4-dinitro-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-2-3-4-7-12-10-6-5-9(13(15)16)8-11(10)14(17)18/h1,5-6,8,12H,3-4,7H2
InChIKeyTZIKWIHPIPVEKE-UHFFFAOYSA-N
XLogP2.33
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-pent-4-ynylaniline?
The IUPAC name of 2,4-dinitro-N-pent-4-ynylaniline (CID 103704472) is 2,4-dinitro-N-pent-4-ynylaniline.
What is the SMILES notation for 2,4-dinitro-N-pent-4-ynylaniline?
The canonical SMILES for 2,4-dinitro-N-pent-4-ynylaniline is C#CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-pent-4-ynylaniline?
The InChIKey is TZIKWIHPIPVEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-3-4-7-12-10-6-5-9(13(15)16)8-11(10)14(17)18/h1,5-6,8,12H,3-4,7H2.
What are the key properties of 2,4-dinitro-N-pent-4-ynylaniline?
2,4-dinitro-N-pent-4-ynylaniline has a molecular weight of 249.23 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-pent-4-ynylaniline is sourced from PubChem (CID 103704472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).