N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide

C16H15N3O4 — CID 4185393

IUPACN-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
SMILESCOc1cccc(C(C)=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15N3O4/c1-11(13-4-3-5-15(10-13)23-2)17-18-16(20)12-6-8-14(9-7-12)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyJISFTYLLZSJXDM-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.76
Rot. Bonds5

About N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide

N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide (PubChem CID 4185393) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
PubChem CID4185393
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC NameN-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
SMILESCOc1cccc(C(C)=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15N3O4/c1-11(13-4-3-5-15(10-13)23-2)17-18-16(20)12-6-8-14(9-7-12)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyJISFTYLLZSJXDM-UHFFFAOYSA-N
XLogP2.76
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[[(3-methoxyphenyl)-(4-nitrophenyl)methylidene]amino]acetamide
CID 86584472
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-bromo-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 7183815
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide (CID 4185393) is N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide is COc1cccc(C(C)=NNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The InChIKey is JISFTYLLZSJXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-11(13-4-3-5-15(10-13)23-2)17-18-16(20)12-6-8-14(9-7-12)19(21)22/h3-10H,1-2H3,(H,18,20).
What are the key properties of N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide?
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide has a molecular weight of 313.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 4185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).