3-methyl-4-nitro-N-prop-2-ynylaniline

C10H10N2O2 — CID 62140888

IUPAC3-methyl-4-nitro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H10N2O2/c1-3-6-11-9-4-5-10(12(13)14)8(2)7-9/h1,4-5,7,11H,6H2,2H3
InChIKeyWENJVKFVIHTQSD-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-4-nitro-N-prop-2-ynylaniline

3-methyl-4-nitro-N-prop-2-ynylaniline (PubChem CID 62140888) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-prop-2-ynylaniline
PubChem CID62140888
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3-methyl-4-nitro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H10N2O2/c1-3-6-11-9-4-5-10(12(13)14)8(2)7-9/h1,4-5,7,11H,6H2,2H3
InChIKeyWENJVKFVIHTQSD-UHFFFAOYSA-N
XLogP1.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.95
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-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
CID 55828216
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
1,1-dimethyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 54538620
N-(3-methyl-4-nitrophenyl)ethanesulfonamide
CID 64584965
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-prop-2-ynylaniline?
The IUPAC name of 3-methyl-4-nitro-N-prop-2-ynylaniline (CID 62140888) is 3-methyl-4-nitro-N-prop-2-ynylaniline.
What is the SMILES notation for 3-methyl-4-nitro-N-prop-2-ynylaniline?
The canonical SMILES for 3-methyl-4-nitro-N-prop-2-ynylaniline is C#CCNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-4-nitro-N-prop-2-ynylaniline?
The InChIKey is WENJVKFVIHTQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-3-6-11-9-4-5-10(12(13)14)8(2)7-9/h1,4-5,7,11H,6H2,2H3.
What are the key properties of 3-methyl-4-nitro-N-prop-2-ynylaniline?
3-methyl-4-nitro-N-prop-2-ynylaniline has a molecular weight of 190.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-prop-2-ynylaniline is sourced from PubChem (CID 62140888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).