methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate

C16H15BrN2O4 — CID 126455332

IUPACmethyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN2O4/c1-23-16(20)12-4-7-14(15(10-12)19(21)22)18-9-8-11-2-5-13(17)6-3-11/h2-7,10,18H,8-9H2,1H3
InChIKeyGHRQNQKNZILISE-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate

methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate (PubChem CID 126455332) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
PubChem CID126455332
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Namemethyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN2O4/c1-23-16(20)12-4-7-14(15(10-12)19(21)22)18-9-8-11-2-5-13(17)6-3-11/h2-7,10,18H,8-9H2,1H3
InChIKeyGHRQNQKNZILISE-UHFFFAOYSA-N
XLogP3.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate (CID 126455332) is methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate is COC(=O)c1ccc(NCCc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate?
The InChIKey is GHRQNQKNZILISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-23-16(20)12-4-7-14(15(10-12)19(21)22)18-9-8-11-2-5-13(17)6-3-11/h2-7,10,18H,8-9H2,1H3.
What are the key properties of methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate?
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate has a molecular weight of 379.21 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate is sourced from PubChem (CID 126455332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).