1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate

C21H15NO6 — CID 6425684

IUPAC1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
SMILESCc1cccc(OC(=O)c2ccccc2C(=O)Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H15NO6/c1-14-7-6-8-15(13-14)27-20(23)16-9-2-3-10-17(16)21(24)28-19-12-5-4-11-18(19)22(25)26/h2-13H,1H3
InChIKeyOACGCAUIBUJUHA-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.34
Rot. Bonds5

About 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate

1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate (PubChem CID 6425684) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
PubChem CID6425684
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
SMILESCc1cccc(OC(=O)c2ccccc2C(=O)Oc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H15NO6/c1-14-7-6-8-15(13-14)27-20(23)16-9-2-3-10-17(16)21(24)28-19-12-5-4-11-18(19)22(25)26/h2-13H,1H3
InChIKeyOACGCAUIBUJUHA-UHFFFAOYSA-N
XLogP4.34
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.34
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

(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate (CID 6425684) is 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate is Cc1cccc(OC(=O)c2ccccc2C(=O)Oc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate?
The InChIKey is OACGCAUIBUJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-14-7-6-8-15(13-14)27-20(23)16-9-2-3-10-17(16)21(24)28-19-12-5-4-11-18(19)22(25)26/h2-13H,1H3.
What are the key properties of 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate?
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate has a molecular weight of 377.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6425684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).