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

C16H15N3O5 — CID 771719

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H15N3O5/c1-23-14-8-3-11(9-15(14)24-2)10-17-18-16(20)12-4-6-13(7-5-12)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyCNLMHSSICHOOTL-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.38
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 771719) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID771719
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H15N3O5/c1-23-14-8-3-11(9-15(14)24-2)10-17-18-16(20)12-4-6-13(7-5-12)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyCNLMHSSICHOOTL-UHFFFAOYSA-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-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 771719) is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide is COc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is CNLMHSSICHOOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-14-8-3-11(9-15(14)24-2)10-17-18-16(20)12-4-6-13(7-5-12)19(21)22/h3-10H,1-2H3,(H,18,20).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-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-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 771719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).