N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide

C21H14N2O6 — CID 4975649

IUPACN-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide
SMILESCOc1cccc2c(=O)c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3oc12
InChIInChI=1S/C21H14N2O6/c1-28-17-8-4-6-15-19(24)14-10-9-12(11-18(14)29-20(15)17)22-21(25)13-5-2-3-7-16(13)23(26)27/h2-11H,1H3,(H,22,25)
InChIKeyRKAYIMRDLVQUBZ-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.12
Rot. Bonds4

About N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide

N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide (PubChem CID 4975649) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide
PubChem CID4975649
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC NameN-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide
SMILESCOc1cccc2c(=O)c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3oc12
InChIInChI=1S/C21H14N2O6/c1-28-17-8-4-6-15-19(24)14-10-9-12(11-18(14)29-20(15)17)22-21(25)13-5-2-3-7-16(13)23(26)27/h2-11H,1H3,(H,22,25)
InChIKeyRKAYIMRDLVQUBZ-UHFFFAOYSA-N
XLogP4.12
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 759615
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CID 1267515
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CID 44451888
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CID 16318638
4-nitro-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 142727294
N-(5-chloro-9-oxo-9H-xanthen-3-yl)-2-nitrobenzamide
CID 4892962
N-(5-fluoro-9-oxo-9H-xanthen-3-yl)-4-nitrobenzamide
CID 4900108
N-(5-fluoro-9-oxo-9H-xanthen-3-yl)-2-methoxybenzamide
CID 4972578
N-[4-(benzyloxy)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 1351731
N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213686
N-(2,4-difluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213690

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide?
The IUPAC name of N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide (CID 4975649) is N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide?
The canonical SMILES for N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide is COc1cccc2c(=O)c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3oc12.
What is the InChIKey of N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide?
The InChIKey is RKAYIMRDLVQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O6/c1-28-17-8-4-6-15-19(24)14-10-9-12(11-18(14)29-20(15)17)22-21(25)13-5-2-3-7-16(13)23(26)27/h2-11H,1H3,(H,22,25).
What are the key properties of N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide?
N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide has a molecular weight of 390.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-9-oxoxanthen-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 4975649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).