2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile

C17H10N6O2 — CID 168606278

IUPAC2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10N6O2/c18-9-12(10-19)16(11-20)22-14-6-7-15(17(8-14)23(24)25)21-13-4-2-1-3-5-13/h1-8,21-22H
InChIKeyRTOSZFKYWODXTR-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606278) has the molecular formula C17H10N6O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606278
Molecular FormulaC17H10N6O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10N6O2/c18-9-12(10-19)16(11-20)22-14-6-7-15(17(8-14)23(24)25)21-13-4-2-1-3-5-13/h1-8,21-22H
InChIKeyRTOSZFKYWODXTR-UHFFFAOYSA-N
XLogP3.58
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
CID 24674135
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide
CID 58321345

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168606278) is 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is RTOSZFKYWODXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O2/c18-9-12(10-19)16(11-20)22-14-6-7-15(17(8-14)23(24)25)21-13-4-2-1-3-5-13/h1-8,21-22H.
What are the key properties of 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 330.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).