N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide

C16H15N3O5 — CID 5373886

IUPACN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C16H15N3O5/c1-23-14-7-6-12(15(9-14)24-2)10-17-18-16(20)11-4-3-5-13(8-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyJWQDSMLYOVWWCV-LICLKQGHSA-N
MW329.31 g/mol
LogP2.38
Rot. Bonds6

About N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 5373886) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID5373886
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C16H15N3O5/c1-23-14-7-6-12(15(9-14)24-2)10-17-18-16(20)11-4-3-5-13(8-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyJWQDSMLYOVWWCV-LICLKQGHSA-N
XLogP2.38
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
CID 135957408
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
3-acetamido-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 5404431
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 94844855
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
N-[(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 2592580

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 5373886) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is JWQDSMLYOVWWCV-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-14-7-6-12(15(9-14)24-2)10-17-18-16(20)11-4-3-5-13(8-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+.
What are the key properties of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 5373886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).