2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile

C17H8ClN5O3 — CID 168608688

IUPAC2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H8ClN5O3/c18-12-1-3-15(4-2-12)26-16-6-13(5-14(7-16)23(24)25)22-17(10-21)11(8-19)9-20/h1-7,22H
InChIKeyIOLNBYRURIGJPU-UHFFFAOYSA-N
MW365.74 g/mol
LogP4.28
Rot. Bonds5

About 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile

2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608688) has the molecular formula C17H8ClN5O3 and a molecular weight of 365.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608688
Molecular FormulaC17H8ClN5O3
Molecular Weight365.74 g/mol
Exact Mass365.03
IUPAC Name2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H8ClN5O3/c18-12-1-3-15(4-2-12)26-16-6-13(5-14(7-16)23(24)25)22-17(10-21)11(8-19)9-20/h1-7,22H
InChIKeyIOLNBYRURIGJPU-UHFFFAOYSA-N
XLogP4.28
TPSA135.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 54.28
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

N-[3-(4-chlorophenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 1103084
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-ethoxybenzenesulfonamide
CID 22205482
[3-(3-chloro-4-fluorophenoxy)-5-nitrophenyl]hydrazine
CID 80921755
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
CID 169357129
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539427

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile (CID 168608688) is 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is IOLNBYRURIGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClN5O3/c18-12-1-3-15(4-2-12)26-16-6-13(5-14(7-16)23(24)25)22-17(10-21)11(8-19)9-20/h1-7,22H.
What are the key properties of 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile?
2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 365.74 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).