ethyl 4-(4-nitro-N-nitrosoanilino)benzoate

C15H13N3O5 — CID 11427037

IUPACethyl 4-(4-nitro-N-nitrosoanilino)benzoate
SMILESCCOC(=O)c1ccc(N(N=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O5/c1-2-23-15(19)11-3-5-12(6-4-11)17(16-20)13-7-9-14(10-8-13)18(21)22/h3-10H,2H2,1H3
InChIKeyXJDFYLRSXYELFV-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.59
Rot. Bonds6

About ethyl 4-(4-nitro-N-nitrosoanilino)benzoate

ethyl 4-(4-nitro-N-nitrosoanilino)benzoate (PubChem CID 11427037) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 4-(4-nitro-N-nitrosoanilino)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-nitro-N-nitrosoanilino)benzoate
PubChem CID11427037
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Nameethyl 4-(4-nitro-N-nitrosoanilino)benzoate
SMILESCCOC(=O)c1ccc(N(N=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O5/c1-2-23-15(19)11-3-5-12(6-4-11)17(16-20)13-7-9-14(10-8-13)18(21)22/h3-10H,2H2,1H3
InChIKeyXJDFYLRSXYELFV-UHFFFAOYSA-N
XLogP3.59
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[(4-nitrobenzoyl)amino]benzoate
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[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitro-N-nitrosoanilino)benzoate?
The IUPAC name of ethyl 4-(4-nitro-N-nitrosoanilino)benzoate (CID 11427037) is ethyl 4-(4-nitro-N-nitrosoanilino)benzoate.
What is the SMILES notation for ethyl 4-(4-nitro-N-nitrosoanilino)benzoate?
The canonical SMILES for ethyl 4-(4-nitro-N-nitrosoanilino)benzoate is CCOC(=O)c1ccc(N(N=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-(4-nitro-N-nitrosoanilino)benzoate?
The InChIKey is XJDFYLRSXYELFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-2-23-15(19)11-3-5-12(6-4-11)17(16-20)13-7-9-14(10-8-13)18(21)22/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(4-nitro-N-nitrosoanilino)benzoate?
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate has a molecular weight of 315.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitro-N-nitrosoanilino)benzoate is sourced from PubChem (CID 11427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).