N-but-3-yn-2-yl-4-methyl-3-nitroaniline

C11H12N2O2 — CID 114418119

IUPACN-but-3-yn-2-yl-4-methyl-3-nitroaniline
SMILESC#CC(C)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O2/c1-4-9(3)12-10-6-5-8(2)11(7-10)13(14)15/h1,5-7,9,12H,2-3H3
InChIKeySTUACLVXXRSJSR-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.34
Rot. Bonds3

About N-but-3-yn-2-yl-4-methyl-3-nitroaniline

N-but-3-yn-2-yl-4-methyl-3-nitroaniline (PubChem CID 114418119) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-methyl-3-nitroaniline
PubChem CID114418119
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC NameN-but-3-yn-2-yl-4-methyl-3-nitroaniline
SMILESC#CC(C)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O2/c1-4-9(3)12-10-6-5-8(2)11(7-10)13(14)15/h1,5-7,9,12H,2-3H3
InChIKeySTUACLVXXRSJSR-UHFFFAOYSA-N
XLogP2.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.34
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-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
N-but-3-yn-2-yl-3-iodo-4-methylaniline
CID 130498087
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 115571718
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
CID 43718385
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-methyl-3-nitroaniline?
The IUPAC name of N-but-3-yn-2-yl-4-methyl-3-nitroaniline (CID 114418119) is N-but-3-yn-2-yl-4-methyl-3-nitroaniline.
What is the SMILES notation for N-but-3-yn-2-yl-4-methyl-3-nitroaniline?
The canonical SMILES for N-but-3-yn-2-yl-4-methyl-3-nitroaniline is C#CC(C)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-but-3-yn-2-yl-4-methyl-3-nitroaniline?
The InChIKey is STUACLVXXRSJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-4-9(3)12-10-6-5-8(2)11(7-10)13(14)15/h1,5-7,9,12H,2-3H3.
What are the key properties of N-but-3-yn-2-yl-4-methyl-3-nitroaniline?
N-but-3-yn-2-yl-4-methyl-3-nitroaniline has a molecular weight of 204.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-methyl-3-nitroaniline is sourced from PubChem (CID 114418119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).