(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate

C18H16N2O7 — CID 87266412

IUPAC(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
SMILESCCc1cc(C(=O)OC(=O)c2ccc([N+](=O)[O-])c(CC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7/c1-3-11-9-13(5-7-15(11)19(23)24)17(21)27-18(22)14-6-8-16(20(25)26)12(4-2)10-14/h5-10H,3-4H2,1-2H3
InChIKeyDHRYZBXOMFGDIJ-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.62
Rot. Bonds6

About (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate

(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate (PubChem CID 87266412) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate.

Molecular Properties

Compound Name(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
PubChem CID87266412
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
SMILESCCc1cc(C(=O)OC(=O)c2ccc([N+](=O)[O-])c(CC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7/c1-3-11-9-13(5-7-15(11)19(23)24)17(21)27-18(22)14-6-8-16(20(25)26)12(4-2)10-14/h5-10H,3-4H2,1-2H3
InChIKeyDHRYZBXOMFGDIJ-UHFFFAOYSA-N
XLogP3.62
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-nitrobenzamide
CID 67525718
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
(3-ethyl-4-nitrophenyl)-naphthalen-2-ylmethanone
CID 67094575
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
nitro 4-amino-3-ethylbenzoate
CID 174312439
ethyl 3-(5-acetyl-2-nitrophenyl)propanoate
CID 158294898
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
CID 126482181
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
4-ethyl-3-nitrobenzamide
CID 57169483
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate?
The IUPAC name of (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate (CID 87266412) is (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate.
What is the SMILES notation for (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate?
The canonical SMILES for (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate is CCc1cc(C(=O)OC(=O)c2ccc([N+](=O)[O-])c(CC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate?
The InChIKey is DHRYZBXOMFGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-3-11-9-13(5-7-15(11)19(23)24)17(21)27-18(22)14-6-8-16(20(25)26)12(4-2)10-14/h5-10H,3-4H2,1-2H3.
What are the key properties of (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate?
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate has a molecular weight of 372.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate is sourced from PubChem (CID 87266412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).