(2-formyl-4-nitrophenyl) 2-ethoxybenzoate

C16H13NO6 — CID 23011376

IUPAC(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C16H13NO6/c1-2-22-15-6-4-3-5-13(15)16(19)23-14-8-7-12(17(20)21)9-11(14)10-18/h3-10H,2H2,1H3
InChIKeyOYNZVEFDEUBWFY-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.03
Rot. Bonds6

About (2-formyl-4-nitrophenyl) 2-ethoxybenzoate

(2-formyl-4-nitrophenyl) 2-ethoxybenzoate (PubChem CID 23011376) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (2-formyl-4-nitrophenyl) 2-ethoxybenzoate.

Molecular Properties

Compound Name(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
PubChem CID23011376
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C16H13NO6/c1-2-22-15-6-4-3-5-13(15)16(19)23-14-8-7-12(17(20)21)9-11(14)10-18/h3-10H,2H2,1H3
InChIKeyOYNZVEFDEUBWFY-UHFFFAOYSA-N
XLogP3.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.03
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

(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
(2-formyl-4-nitrophenyl) naphthalene-1-carboxylate
CID 4772427
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
(2-formylphenyl) 2-propoxybenzoate
CID 23011742
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
(2-ethoxy-4-ethylphenyl) 2-ethoxybenzoate
CID 176892639
[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 3566610
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-nitrophenyl) 2-ethoxybenzoate?
The IUPAC name of (2-formyl-4-nitrophenyl) 2-ethoxybenzoate (CID 23011376) is (2-formyl-4-nitrophenyl) 2-ethoxybenzoate.
What is the SMILES notation for (2-formyl-4-nitrophenyl) 2-ethoxybenzoate?
The canonical SMILES for (2-formyl-4-nitrophenyl) 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of (2-formyl-4-nitrophenyl) 2-ethoxybenzoate?
The InChIKey is OYNZVEFDEUBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-2-22-15-6-4-3-5-13(15)16(19)23-14-8-7-12(17(20)21)9-11(14)10-18/h3-10H,2H2,1H3.
What are the key properties of (2-formyl-4-nitrophenyl) 2-ethoxybenzoate?
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate has a molecular weight of 315.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-nitrophenyl) 2-ethoxybenzoate is sourced from PubChem (CID 23011376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).