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

C16H15N3O5 — CID 135615299

IUPACN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C16H15N3O5/c1-10(11-6-7-14(20)15(9-11)24-2)17-18-16(21)12-4-3-5-13(8-12)19(22)23/h3-9,20H,1-2H3,(H,18,21)/b17-10+
InChIKeyIJDOGOTZSCOXPC-LICLKQGHSA-N
MW329.31 g/mol
LogP2.46
Rot. Bonds5

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

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide (PubChem CID 135615299) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
PubChem CID135615299
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C16H15N3O5/c1-10(11-6-7-14(20)15(9-11)24-2)17-18-16(21)12-4-3-5-13(8-12)19(22)23/h3-9,20H,1-2H3,(H,18,21)/b17-10+
InChIKeyIJDOGOTZSCOXPC-LICLKQGHSA-N
XLogP2.46
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methoxybenzamide
CID 5076368
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135683419
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
2-methoxy-5-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4552402
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide (CID 135615299) is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide is COc1cc(/C(C)=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide?
The InChIKey is IJDOGOTZSCOXPC-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10(11-6-7-14(20)15(9-11)24-2)17-18-16(21)12-4-3-5-13(8-12)19(22)23/h3-9,20H,1-2H3,(H,18,21)/b17-10+.
What are the key properties of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide?
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135615299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).