4-methyl-2-nitro-N-pent-4-yn-2-ylaniline

C12H14N2O2 — CID 115671795

IUPAC4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
SMILESC#CCC(C)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2/c1-4-5-10(3)13-11-7-6-9(2)8-12(11)14(15)16/h1,6-8,10,13H,5H2,2-3H3
InChIKeyZJYBFGDQIDZYKT-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.73
Rot. Bonds4

About 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline

4-methyl-2-nitro-N-pent-4-yn-2-ylaniline (PubChem CID 115671795) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
PubChem CID115671795
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
SMILESC#CCC(C)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2/c1-4-5-10(3)13-11-7-6-9(2)8-12(11)14(15)16/h1,6-8,10,13H,5H2,2-3H3
InChIKeyZJYBFGDQIDZYKT-UHFFFAOYSA-N
XLogP2.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
CID 113489778
5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 115661769
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
CID 113477513
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline?
The IUPAC name of 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline (CID 115671795) is 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline.
What is the SMILES notation for 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline?
The canonical SMILES for 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline is C#CCC(C)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline?
The InChIKey is ZJYBFGDQIDZYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-5-10(3)13-11-7-6-9(2)8-12(11)14(15)16/h1,6-8,10,13H,5H2,2-3H3.
What are the key properties of 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline?
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline has a molecular weight of 218.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-pent-4-yn-2-ylaniline is sourced from PubChem (CID 115671795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).