(2-formyl-6-methoxyphenyl) 4-nitrobenzoate

C15H11NO6 — CID 804045

IUPAC(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
SMILESCOc1cccc(C=O)c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO6/c1-21-13-4-2-3-11(9-17)14(13)22-15(18)10-5-7-12(8-6-10)16(19)20/h2-9H,1H3
InChIKeyRGYINBSMDBAPGO-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.64
Rot. Bonds5

About (2-formyl-6-methoxyphenyl) 4-nitrobenzoate

(2-formyl-6-methoxyphenyl) 4-nitrobenzoate (PubChem CID 804045) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is (2-formyl-6-methoxyphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
PubChem CID804045
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
SMILESCOc1cccc(C=O)c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO6/c1-21-13-4-2-3-11(9-17)14(13)22-15(18)10-5-7-12(8-6-10)16(19)20/h2-9H,1H3
InChIKeyRGYINBSMDBAPGO-UHFFFAOYSA-N
XLogP2.64
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
CID 39199689
(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
CID 802015
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
CID 4924587
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
2-methoxy-4-nitrobenzaldehyde
CID 2759599
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180

Frequently Asked Questions

What is the IUPAC name of (2-formyl-6-methoxyphenyl) 4-nitrobenzoate?
The IUPAC name of (2-formyl-6-methoxyphenyl) 4-nitrobenzoate (CID 804045) is (2-formyl-6-methoxyphenyl) 4-nitrobenzoate.
What is the SMILES notation for (2-formyl-6-methoxyphenyl) 4-nitrobenzoate?
The canonical SMILES for (2-formyl-6-methoxyphenyl) 4-nitrobenzoate is COc1cccc(C=O)c1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-formyl-6-methoxyphenyl) 4-nitrobenzoate?
The InChIKey is RGYINBSMDBAPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c1-21-13-4-2-3-11(9-17)14(13)22-15(18)10-5-7-12(8-6-10)16(19)20/h2-9H,1H3.
What are the key properties of (2-formyl-6-methoxyphenyl) 4-nitrobenzoate?
(2-formyl-6-methoxyphenyl) 4-nitrobenzoate has a molecular weight of 301.25 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-6-methoxyphenyl) 4-nitrobenzoate is sourced from PubChem (CID 804045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).