N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide

C16H14N4O7 — CID 6894806

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H14N4O7/c1-26-14-4-3-10(5-15(14)27-2)9-17-18-16(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h3-9H,1-2H3,(H,18,21)/b17-9+
InChIKeyOIMZMTQGHYGAOE-RQZCQDPDSA-N
MW374.31 g/mol
LogP2.28
Rot. Bonds7

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide (PubChem CID 6894806) has the molecular formula C16H14N4O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
PubChem CID6894806
Molecular FormulaC16H14N4O7
Molecular Weight374.31 g/mol
Exact Mass374.09
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H14N4O7/c1-26-14-4-3-10(5-15(14)27-2)9-17-18-16(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h3-9H,1-2H3,(H,18,21)/b17-9+
InChIKeyOIMZMTQGHYGAOE-RQZCQDPDSA-N
XLogP2.28
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide (CID 6894806) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide is COc1ccc(/C=N/NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
The InChIKey is OIMZMTQGHYGAOE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O7/c1-26-14-4-3-10(5-15(14)27-2)9-17-18-16(21)11-6-12(19(22)23)8-13(7-11)20(24)25/h3-9H,1-2H3,(H,18,21)/b17-9+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide has a molecular weight of 374.31 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,5-dinitrobenzamide is sourced from PubChem (CID 6894806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).