N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide

C16H15N3O4 — CID 4277807

IUPACN-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc(O)c1
InChIInChI=1S/C16H15N3O4/c1-10-6-7-13(9-15(10)19(22)23)16(21)18-17-11(2)12-4-3-5-14(20)8-12/h3-9,20H,1-2H3,(H,18,21)
InChIKeyNHFNEHOLYXOCOJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.76
Rot. Bonds4

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

N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 4277807) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID4277807
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC NameN-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc(O)c1
InChIInChI=1S/C16H15N3O4/c1-10-6-7-13(9-15(10)19(22)23)16(21)18-17-11(2)12-4-3-5-14(20)8-12/h3-9,20H,1-2H3,(H,18,21)
InChIKeyNHFNEHOLYXOCOJ-UHFFFAOYSA-N
XLogP2.76
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
3-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 54777660
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[(E)-1-(3-aminophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 19685688
2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6145272
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 3529234
3,5-dihydroxy-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 17126860
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
N-[1-(3-hydroxyphenyl)ethylideneamino]naphthalene-2-carboxamide
CID 139767693

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide (CID 4277807) is N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide is CC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc(O)c1.
What is the InChIKey of N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is NHFNEHOLYXOCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-10-6-7-13(9-15(10)19(22)23)16(21)18-17-11(2)12-4-3-5-14(20)8-12/h3-9,20H,1-2H3,(H,18,21).
What are the key properties of N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide?
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 313.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4277807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).