N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine

C17H16N2O4 — CID 4102744

IUPACN-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine
SMILESCOc1ccc(OC)c(/N=C/C=Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N2O4/c1-22-15-9-10-17(23-2)16(12-15)18-11-3-4-13-5-7-14(8-6-13)19(20)21/h3-12H,1-2H3/b4-3?,18-11+
InChIKeyFAXSYGYUIIACTI-KDSRJHGISA-N
MW312.33 g/mol
LogP4.03
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine

N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine (PubChem CID 4102744) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine
PubChem CID4102744
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine
SMILESCOc1ccc(OC)c(/N=C/C=Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N2O4/c1-22-15-9-10-17(23-2)16(12-15)18-11-3-4-13-5-7-14(8-6-13)19(20)21/h3-12H,1-2H3/b4-3?,18-11+
InChIKeyFAXSYGYUIIACTI-KDSRJHGISA-N
XLogP4.03
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 5201061
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-1-(4-nitrophenyl)methanimine
CID 10029831
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849
1-(4-methoxyphenyl)-N-[3-[(4-methoxyphenyl)methylideneamino]-2-methyl-5-nitrophenyl]methanimine
CID 56694143
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
2-methoxy-N-[3-(4-nitrophenyl)prop-2-enylideneamino]benzamide
CID 4584749

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine (CID 4102744) is N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine is COc1ccc(OC)c(/N=C/C=Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine?
The InChIKey is FAXSYGYUIIACTI-KDSRJHGISA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-15-9-10-17(23-2)16(12-15)18-11-3-4-13-5-7-14(8-6-13)19(20)21/h3-12H,1-2H3/b4-3?,18-11+.
What are the key properties of N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine?
N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine has a molecular weight of 312.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine is sourced from PubChem (CID 4102744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).