(4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate

C22H15N3O4 — CID 1321249

IUPAC(4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H15N3O4/c1-14-17(5-4-8-21(14)25(27)28)22(26)29-16-11-9-15(10-12-16)20-13-23-18-6-2-3-7-19(18)24-20/h2-13H,1H3
InChIKeyDPVSBKXUFMEYHS-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.73
Rot. Bonds4

About (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate

(4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate (PubChem CID 1321249) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate
PubChem CID1321249
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H15N3O4/c1-14-17(5-4-8-21(14)25(27)28)22(26)29-16-11-9-15(10-12-16)20-13-23-18-6-2-3-7-19(18)24-20/h2-13H,1H3
InChIKeyDPVSBKXUFMEYHS-UHFFFAOYSA-N
XLogP4.73
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methoxyphenyl)quinoxaline-5-carboxamide
CID 9965481
4-Nitrophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1124656
4-(2-Quinoxalinyl)phenyl propionate
CID 768876
6-Quinoxalinecarboxylic acid phenyl ester
CID 645032
Quinolin-8-yl 3-nitrobenzoate
CID 687298
4-Chloro-3-nitro-benzoic acid 4-quinoxalin-2-yl-phenyl ester
CID 1081993
Quinoxaline-6-carboxylic acid m-tolyl ester
CID 1129974
3-Nitrophenyl 2-phenyl-4-quinolinecarboxylate
CID 1299771
4-(2-Quinoxalinyl)phenyl 2-chloro-5-nitrobenzoate
CID 1336889
Quinolin-8-yl 2-methyl-3-nitrobenzoate
CID 692244
(4-Quinoxalin-2-ylphenyl) 3-nitrobenzoate
CID 1115482
6-Nitro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 71817176

Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate (CID 1321249) is (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate is Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate?
The InChIKey is DPVSBKXUFMEYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-14-17(5-4-8-21(14)25(27)28)22(26)29-16-11-9-15(10-12-16)20-13-23-18-6-2-3-7-19(18)24-20/h2-13H,1H3.
What are the key properties of (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate?
(4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate has a molecular weight of 385.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-quinoxalin-2-ylphenyl) 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 1321249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).