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

C20H11ClN2O5 — CID 4892962

IUPACN-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H11ClN2O5/c21-15-6-3-5-14-18(24)13-9-8-11(10-17(13)28-19(14)15)22-20(25)12-4-1-2-7-16(12)23(26)27/h1-10H,(H,22,25)
InChIKeyKVJJRMTZKVGFRW-UHFFFAOYSA-N
MW394.77 g/mol
LogP4.76
Rot. Bonds3

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

N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide (PubChem CID 4892962) has the molecular formula C20H11ClN2O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide
PubChem CID4892962
Molecular FormulaC20H11ClN2O5
Molecular Weight394.77 g/mol
Exact Mass394.04
IUPAC NameN-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H11ClN2O5/c21-15-6-3-5-14-18(24)13-9-8-11(10-17(13)28-19(14)15)22-20(25)12-4-1-2-7-16(12)23(26)27/h1-10H,(H,22,25)
InChIKeyKVJJRMTZKVGFRW-UHFFFAOYSA-N
XLogP4.76
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide?
The IUPAC name of N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide (CID 4892962) is N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide?
The canonical SMILES for N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide is O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide?
The InChIKey is KVJJRMTZKVGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5/c21-15-6-3-5-14-18(24)13-9-8-11(10-17(13)28-19(14)15)22-20(25)12-4-1-2-7-16(12)23(26)27/h1-10H,(H,22,25).
What are the key properties of N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide?
N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide has a molecular weight of 394.77 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-9-oxoxanthen-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 4892962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).