(2-methoxyphenyl) 3-methyl-2-nitrobenzoate

C15H13NO5 — CID 8778392

IUPAC(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
SMILESCOc1ccccc1OC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-10-6-5-7-11(14(10)16(18)19)15(17)21-13-9-4-3-8-12(13)20-2/h3-9H,1-2H3
InChIKeyVZDRHCLBBCIPLU-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.13
Rot. Bonds4

About (2-methoxyphenyl) 3-methyl-2-nitrobenzoate

(2-methoxyphenyl) 3-methyl-2-nitrobenzoate (PubChem CID 8778392) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
PubChem CID8778392
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
SMILESCOc1ccccc1OC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-10-6-5-7-11(14(10)16(18)19)15(17)21-13-9-4-3-8-12(13)20-2/h3-9H,1-2H3
InChIKeyVZDRHCLBBCIPLU-UHFFFAOYSA-N
XLogP3.13
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
CID 7919944
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
CID 32629259
N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
CID 8947394
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233789
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-methyl-2-nitrobenzamide
CID 55369445
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
silver 3-methyl-2-nitrobenzoate
CID 162078770
(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
CID 7927784
(2-methoxyphenyl) 3-ethyl-2-methylbenzoate
CID 118039827
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (2-methoxyphenyl) 3-methyl-2-nitrobenzoate (CID 8778392) is (2-methoxyphenyl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (2-methoxyphenyl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (2-methoxyphenyl) 3-methyl-2-nitrobenzoate is COc1ccccc1OC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of (2-methoxyphenyl) 3-methyl-2-nitrobenzoate?
The InChIKey is VZDRHCLBBCIPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10-6-5-7-11(14(10)16(18)19)15(17)21-13-9-4-3-8-12(13)20-2/h3-9H,1-2H3.
What are the key properties of (2-methoxyphenyl) 3-methyl-2-nitrobenzoate?
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate has a molecular weight of 287.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 8778392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).