3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate

C28H24N2O5 — CID 161093279

IUPAC3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1.Nc1cc(C=O)cc(-c2ccccc2)c1
InChIInChI=1S/C15H13NO4.C13H11NO/c1-2-20-15(17)13-8-12(9-14(10-13)16(18)19)11-6-4-3-5-7-11;14-13-7-10(9-15)6-12(8-13)11-4-2-1-3-5-11/h3-10H,2H2,1H3;1-9H,14H2
InChIKeyUHLQBGWVXHTCOP-UHFFFAOYSA-N
MW468.51 g/mol
LogP6.19
Rot. Bonds6

About 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate

3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate (PubChem CID 161093279) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate.

Molecular Properties

Compound Name3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate
PubChem CID161093279
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1.Nc1cc(C=O)cc(-c2ccccc2)c1
InChIInChI=1S/C15H13NO4.C13H11NO/c1-2-20-15(17)13-8-12(9-14(10-13)16(18)19)11-6-4-3-5-7-11;14-13-7-10(9-15)6-12(8-13)11-4-2-1-3-5-11/h3-10H,2H2,1H3;1-9H,14H2
InChIKeyUHLQBGWVXHTCOP-UHFFFAOYSA-N
XLogP6.19
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate?
The IUPAC name of 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate (CID 161093279) is 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate.
What is the SMILES notation for 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate?
The canonical SMILES for 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate is CCOC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1.Nc1cc(C=O)cc(-c2ccccc2)c1.
What is the InChIKey of 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate?
The InChIKey is UHLQBGWVXHTCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4.C13H11NO/c1-2-20-15(17)13-8-12(9-14(10-13)16(18)19)11-6-4-3-5-7-11;14-13-7-10(9-15)6-12(8-13)11-4-2-1-3-5-11/h3-10H,2H2,1H3;1-9H,14H2.
What are the key properties of 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate?
3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate has a molecular weight of 468.51 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenylbenzaldehyde;ethyl 3-nitro-5-phenylbenzoate is sourced from PubChem (CID 161093279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).