N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide

C22H16N2O5 — CID 23471985

IUPACN-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide
SMILESCc1cc2oc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3c(=O)c2cc1C
InChIInChI=1S/C22H16N2O5/c1-12-8-18-19(9-13(12)2)29-20-11-15(6-7-17(20)21(18)25)23-22(26)14-4-3-5-16(10-14)24(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyFWUZSFMAVKXWRD-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.72
Rot. Bonds3

About N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide

N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide (PubChem CID 23471985) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide
PubChem CID23471985
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC NameN-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide
SMILESCc1cc2oc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3c(=O)c2cc1C
InChIInChI=1S/C22H16N2O5/c1-12-8-18-19(9-13(12)2)29-20-11-15(6-7-17(20)21(18)25)23-22(26)14-4-3-5-16(10-14)24(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyFWUZSFMAVKXWRD-UHFFFAOYSA-N
XLogP4.72
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(3,4-dimethylphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 4944387
N-(6,7-dimethyl-9-oxoxanthen-3-yl)-4-propoxybenzamide
CID 23471992
4-chloro-N-(7-chloro-6-methyl-9-oxoxanthen-3-yl)benzamide
CID 23471848
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide?
The IUPAC name of N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide (CID 23471985) is N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide is Cc1cc2oc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3c(=O)c2cc1C.
What is the InChIKey of N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide?
The InChIKey is FWUZSFMAVKXWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-12-8-18-19(9-13(12)2)29-20-11-15(6-7-17(20)21(18)25)23-22(26)14-4-3-5-16(10-14)24(27)28/h3-11H,1-2H3,(H,23,26).
What are the key properties of N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide?
N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide has a molecular weight of 388.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 23471985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).