2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline

C17H19N3O5 — CID 6006376

IUPAC2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
SMILESCOc1cc(/C(C)=N\Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H19N3O5/c1-11(18-19-13-7-5-6-8-14(13)20(21)22)12-9-15(23-2)17(25-4)16(10-12)24-3/h5-10,19H,1-4H3/b18-11-
InChIKeyNMSOCYMOIIPKGN-WQRHYEAKSA-N
MW345.36 g/mol
LogP3.46
Rot. Bonds7

About 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline

2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline (PubChem CID 6006376) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline.

Molecular Properties

Compound Name2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
PubChem CID6006376
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
SMILESCOc1cc(/C(C)=N\Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H19N3O5/c1-11(18-19-13-7-5-6-8-14(13)20(21)22)12-9-15(23-2)17(25-4)16(10-12)24-3/h5-10,19H,1-4H3/b18-11-
InChIKeyNMSOCYMOIIPKGN-WQRHYEAKSA-N
XLogP3.46
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 97058149
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 46803816
N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6041104
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-2-nitroaniline
CID 9059030
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]pyridin-2-amine
CID 4546533

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline?
The IUPAC name of 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline (CID 6006376) is 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline.
What is the SMILES notation for 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline?
The canonical SMILES for 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline is COc1cc(/C(C)=N\Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline?
The InChIKey is NMSOCYMOIIPKGN-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11(18-19-13-7-5-6-8-14(13)20(21)22)12-9-15(23-2)17(25-4)16(10-12)24-3/h5-10,19H,1-4H3/b18-11-.
What are the key properties of 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline?
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline has a molecular weight of 345.36 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline is sourced from PubChem (CID 6006376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).