ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate

C19H13Br2NO4 — CID 71507880

IUPACethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Br)ccc(Br)c2cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13Br2NO4/c1-2-26-19(23)16-10-15-14(17(20)7-8-18(15)21)9-13(16)11-3-5-12(6-4-11)22(24)25/h3-10H,2H2,1H3
InChIKeyLSZVGIQVAYTYPT-UHFFFAOYSA-N
MW479.12 g/mol
LogP6.12
Rot. Bonds4

About ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate

ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate (PubChem CID 71507880) has the molecular formula C19H13Br2NO4 and a molecular weight of 479.12 g/mol. Its IUPAC name is ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
PubChem CID71507880
Molecular FormulaC19H13Br2NO4
Molecular Weight479.12 g/mol
Exact Mass476.92
IUPAC Nameethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Br)ccc(Br)c2cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13Br2NO4/c1-2-26-19(23)16-10-15-14(17(20)7-8-18(15)21)9-13(16)11-3-5-12(6-4-11)22(24)25/h3-10H,2H2,1H3
InChIKeyLSZVGIQVAYTYPT-UHFFFAOYSA-N
XLogP6.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.12
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
CID 46894891
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
CID 4577330

Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate?
The IUPAC name of ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate (CID 71507880) is ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate is CCOC(=O)c1cc2c(Br)ccc(Br)c2cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate?
The InChIKey is LSZVGIQVAYTYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO4/c1-2-26-19(23)16-10-15-14(17(20)7-8-18(15)21)9-13(16)11-3-5-12(6-4-11)22(24)25/h3-10H,2H2,1H3.
What are the key properties of ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate?
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate has a molecular weight of 479.12 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 71507880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).