N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide

C16H15N3O3 — CID 3472309

IUPACN-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C)c1
InChIInChI=1S/C16H15N3O3/c1-11-5-3-6-13(9-11)12(2)17-18-16(20)14-7-4-8-15(10-14)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyWUEFONBIBQJUSX-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.06
Rot. Bonds4

About N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide

N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide (PubChem CID 3472309) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
PubChem CID3472309
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
SMILESCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C)c1
InChIInChI=1S/C16H15N3O3/c1-11-5-3-6-13(9-11)12(2)17-18-16(20)14-7-4-8-15(10-14)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyWUEFONBIBQJUSX-UHFFFAOYSA-N
XLogP3.06
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
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
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
3-methyl-N-[4-[[1-(4-nitrophenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3328905
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide (CID 3472309) is N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide is CC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C)c1.
What is the InChIKey of N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide?
The InChIKey is WUEFONBIBQJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-5-3-6-13(9-11)12(2)17-18-16(20)14-7-4-8-15(10-14)19(21)22/h3-10H,1-2H3,(H,18,20).
What are the key properties of N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide?
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide has a molecular weight of 297.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 3472309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).