2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile

C12H10N4O2 — CID 7661919

IUPAC2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C=C(C#N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O2/c1-15(2)11-4-3-9(5-10(7-13)8-14)6-12(11)16(17)18/h3-6H,1-2H3
InChIKeyCPGTXOUICMKPAH-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.09
Rot. Bonds3

About 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile

2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile (PubChem CID 7661919) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
PubChem CID7661919
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C=C(C#N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O2/c1-15(2)11-4-3-9(5-10(7-13)8-14)6-12(11)16(17)18/h3-6H,1-2H3
InChIKeyCPGTXOUICMKPAH-UHFFFAOYSA-N
XLogP2.09
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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

2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 8015185
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
N,N-dimethyl-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-2-nitroaniline
CID 9059583
3-(4-formyl-N-methyl-2-nitroanilino)benzonitrile
CID 62971785
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
[4-(dimethylamino)-3-nitrophenyl]arsonic acid
CID 131862031
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
CID 43122011
4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide
CID 1009779
[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19211364

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile (CID 7661919) is 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile is CN(C)c1ccc(C=C(C#N)C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile?
The InChIKey is CPGTXOUICMKPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-15(2)11-4-3-9(5-10(7-13)8-14)6-12(11)16(17)18/h3-6H,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile?
2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile has a molecular weight of 242.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile is sourced from PubChem (CID 7661919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).