methyl 3-(4-bromophenyl)-4-nitrobutanoate

C11H12BrNO4 — CID 10891977

IUPACmethyl 3-(4-bromophenyl)-4-nitrobutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4/c1-17-11(14)6-9(7-13(15)16)8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3
InChIKeyUZDIBTNDTOPDDC-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.37
Rot. Bonds5

About methyl 3-(4-bromophenyl)-4-nitrobutanoate

methyl 3-(4-bromophenyl)-4-nitrobutanoate (PubChem CID 10891977) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-4-nitrobutanoate
PubChem CID10891977
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 3-(4-bromophenyl)-4-nitrobutanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO4/c1-17-11(14)6-9(7-13(15)16)8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3
InChIKeyUZDIBTNDTOPDDC-UHFFFAOYSA-N
XLogP2.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-4-nitrobutanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-4-nitrobutanoate (CID 10891977) is methyl 3-(4-bromophenyl)-4-nitrobutanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-4-nitrobutanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-4-nitrobutanoate is COC(=O)CC(C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-4-nitrobutanoate?
The InChIKey is UZDIBTNDTOPDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-17-11(14)6-9(7-13(15)16)8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-4-nitrobutanoate?
methyl 3-(4-bromophenyl)-4-nitrobutanoate has a molecular weight of 302.12 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-4-nitrobutanoate is sourced from PubChem (CID 10891977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).