3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile

C11H11N3O2 — CID 141199932

IUPAC3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile
SMILESCNC=C(C#N)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H11N3O2/c1-8-5-10(14(15)16)3-4-11(8)9(6-12)7-13-2/h3-5,7,13H,1-2H3
InChIKeyUUYODFRAHYICLW-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.99
Rot. Bonds3

About 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile

3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile (PubChem CID 141199932) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile
PubChem CID141199932
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile
SMILESCNC=C(C#N)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H11N3O2/c1-8-5-10(14(15)16)3-4-11(8)9(6-12)7-13-2/h3-5,7,13H,1-2H3
InChIKeyUUYODFRAHYICLW-UHFFFAOYSA-N
XLogP1.99
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
3-chloro-3-(2-methyl-4-nitrophenyl)-2-phenylprop-2-enenitrile
CID 76919275
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
N-chloro-2-methyl-4-nitroaniline
CID 134879883
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
(Z)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 8855587
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
CID 115672412

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile (CID 141199932) is 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile is CNC=C(C#N)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile?
The InChIKey is UUYODFRAHYICLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-5-10(14(15)16)3-4-11(8)9(6-12)7-13-2/h3-5,7,13H,1-2H3.
What are the key properties of 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile?
3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile has a molecular weight of 217.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 141199932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).