N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide

C17H16N4O7 — CID 110506741

IUPACN-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H16N4O7/c1-3-28-15-8-11(7-14(21(25)26)16(15)27-2)10-18-19-17(22)12-5-4-6-13(9-12)20(23)24/h4-10H,3H2,1-2H3,(H,19,22)/b18-10+
InChIKeyIPLUBWICUJYLCK-VCHYOVAHSA-N
MW388.34 g/mol
LogP2.67
Rot. Bonds8

About N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 110506741) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
PubChem CID110506741
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC NameN-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H16N4O7/c1-3-28-15-8-11(7-14(21(25)26)16(15)27-2)10-18-19-17(22)12-5-4-6-13(9-12)20(23)24/h4-10H,3H2,1-2H3,(H,19,22)/b18-10+
InChIKeyIPLUBWICUJYLCK-VCHYOVAHSA-N
XLogP2.67
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.67
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-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514737
N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanyl-3H-benzimidazole-5-carboxamide
CID 110523018
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319671
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide (CID 110506741) is N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is IPLUBWICUJYLCK-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O7/c1-3-28-15-8-11(7-14(21(25)26)16(15)27-2)10-18-19-17(22)12-5-4-6-13(9-12)20(23)24/h4-10H,3H2,1-2H3,(H,19,22)/b18-10+.
What are the key properties of N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 388.34 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 110506741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).