2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile

C18H14F3N5O5 — CID 2803905

IUPAC2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(C(C)=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC#N
InChIInChI=1S/C18H14F3N5O5/c1-10(11-3-4-16(31-2)12(7-11)5-6-22)23-24-17-14(25(27)28)8-13(18(19,20)21)9-15(17)26(29)30/h3-4,7-9,24H,5H2,1-2H3
InChIKeyHOVCCYIBDOKUQA-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.43
Rot. Bonds7

About 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile

2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile (PubChem CID 2803905) has the molecular formula C18H14F3N5O5 and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile
PubChem CID2803905
Molecular FormulaC18H14F3N5O5
Molecular Weight437.33 g/mol
Exact Mass437.09
IUPAC Name2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(C(C)=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC#N
InChIInChI=1S/C18H14F3N5O5/c1-10(11-3-4-16(31-2)12(7-11)5-6-22)23-24-17-14(25(27)28)8-13(18(19,20)21)9-15(17)26(29)30/h3-4,7-9,24H,5H2,1-2H3
InChIKeyHOVCCYIBDOKUQA-UHFFFAOYSA-N
XLogP4.43
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-Methoxy-benzylidene)-N'-(2-nitro-4-trifluoromethyl-phenyl)-hydrazine
CID 9589649
N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
CID 54604199
[2,2-Bis(4-methoxyphenyl)-1-azavinyl](2,4-dinitrophenyl)amine
CID 4688616
N-[(Z)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 5713672
2-[5-[(Z)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile
CID 5713673
Ethanone, 1-(4-methoxyphenyl)-, (2,4-dinitrophenyl)hydrazone
CID 5464885
N-[(Z)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
CID 5968666
2,4-Bis(difluoromethoxy)acetophenone 2,4-dinitrophenylhydrazone
CID 129799768
(E)-1-(2,4-Dinitrophenyl)-2-[1-(2-methoxyphenyl)ethylidene]hydrazine
CID 9715791
N-[(4-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3090533
1-(4-Methoxyphenyl)ethanone (2,4-bis(hydroxy(oxido)amino)phenyl)hydrazone
CID 5379087
N-[(E)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 9583399

Frequently Asked Questions

What is the IUPAC name of 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile (CID 2803905) is 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile is COc1ccc(C(C)=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC#N.
What is the InChIKey of 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile?
The InChIKey is HOVCCYIBDOKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O5/c1-10(11-3-4-16(31-2)12(7-11)5-6-22)23-24-17-14(25(27)28)8-13(18(19,20)21)9-15(17)26(29)30/h3-4,7-9,24H,5H2,1-2H3.
What are the key properties of 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile?
2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile has a molecular weight of 437.33 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile is sourced from PubChem (CID 2803905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).