N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide

C15H13N3O5 — CID 155679940

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NN=Cc2ccc(O)cc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-9-6-10(3-5-13(9)18(22)23)15(21)17-16-8-11-2-4-12(19)7-14(11)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyJIURKPUMFXWSKU-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.08
Rot. Bonds4

About N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 155679940) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID155679940
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NN=Cc2ccc(O)cc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-9-6-10(3-5-13(9)18(22)23)15(21)17-16-8-11-2-4-12(19)7-14(11)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyJIURKPUMFXWSKU-UHFFFAOYSA-N
XLogP2.08
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.08
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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 135683510
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135628281
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-methylbenzamide
CID 136863468
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 7334500
N-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
4-acetamido-N-[(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 689755
3-bromo-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]benzamide
CID 71951588
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673755
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136778476
N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 4122673

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide (CID 155679940) is N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NN=Cc2ccc(O)cc2O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is JIURKPUMFXWSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-6-10(3-5-13(9)18(22)23)15(21)17-16-8-11-2-4-12(19)7-14(11)20/h2-8,19-20H,1H3,(H,17,21).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 155679940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).