N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide

C16H15N3O5 — CID 135607544

IUPACN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(O)cc1O
InChIInChI=1S/C16H15N3O5/c1-9-7-11(3-6-14(9)19(23)24)16(22)18-17-10(2)13-5-4-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,18,22)/b17-10+
InChIKeyFLGXNTQCUIOZRD-LICLKQGHSA-N
MW329.31 g/mol
LogP2.47
Rot. Bonds4

About N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide

N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 135607544) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID135607544
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(O)cc1O
InChIInChI=1S/C16H15N3O5/c1-9-7-11(3-6-14(9)19(23)24)16(22)18-17-10(2)13-5-4-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,18,22)/b17-10+
InChIKeyFLGXNTQCUIOZRD-LICLKQGHSA-N
XLogP2.47
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 135418721
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135683419
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 155679940
N-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647
N-[(E)-1-(3-aminophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 19685688
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 135738429
N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-(dimethylamino)benzamide
CID 135858074
4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4135118

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide (CID 135607544) is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide is C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is FLGXNTQCUIOZRD-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-9-7-11(3-6-14(9)19(23)24)16(22)18-17-10(2)13-5-4-12(20)8-15(13)21/h3-8,20-21H,1-2H3,(H,18,22)/b17-10+.
What are the key properties of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide?
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 135607544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).