2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile

C15H12N6O3 — CID 168608510

IUPAC2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N6O3/c16-8-11(9-17)14(10-18)19-13-7-12(1-2-15(13)21(22)23)20-3-5-24-6-4-20/h1-2,7,19H,3-6H2
InChIKeyRFIDXOSIOLGCNM-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.67
Rot. Bonds4

About 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168608510) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168608510
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N6O3/c16-8-11(9-17)14(10-18)19-13-7-12(1-2-15(13)21(22)23)20-3-5-24-6-4-20/h1-2,7,19H,3-6H2
InChIKeyRFIDXOSIOLGCNM-UHFFFAOYSA-N
XLogP1.67
TPSA139.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
N-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-2-morpholin-4-ylacetamide
CID 2887867
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188

Frequently Asked Questions

What is the IUPAC name of 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168608510) is 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is RFIDXOSIOLGCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/c16-8-11(9-17)14(10-18)19-13-7-12(1-2-15(13)21(22)23)20-3-5-24-6-4-20/h1-2,7,19H,3-6H2.
What are the key properties of 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 324.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).