2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile

C18H9N5O3 — CID 168610452

IUPAC2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H9N5O3/c19-9-14(10-20)16(11-21)22-15-7-6-13(8-17(15)23(25)26)18(24)12-4-2-1-3-5-12/h1-8,22H
InChIKeyMPOLHBZNQNRRCJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610452) has the molecular formula C18H9N5O3 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610452
Molecular FormulaC18H9N5O3
Molecular Weight343.30 g/mol
Exact Mass343.07
IUPAC Name2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H9N5O3/c19-9-14(10-20)16(11-21)22-15-7-6-13(8-17(15)23(25)26)18(24)12-4-2-1-3-5-12/h1-8,22H
InChIKeyMPOLHBZNQNRRCJ-UHFFFAOYSA-N
XLogP3.06
TPSA143.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
(1Z)-2-amino-N-(4-benzoyl-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980011
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168610452) is 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is MPOLHBZNQNRRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5O3/c19-9-14(10-20)16(11-21)22-15-7-6-13(8-17(15)23(25)26)18(24)12-4-2-1-3-5-12/h1-8,22H.
What are the key properties of 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 343.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).