methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate

C16H16BrNO2 — CID 53466135

IUPACmethyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate
SMILESCOC(=O)/C(=C/c1cnc2ccc(Br)cc2c1)C(C)C
InChIInChI=1S/C16H16BrNO2/c1-10(2)14(16(19)20-3)7-11-6-12-8-13(17)4-5-15(12)18-9-11/h4-10H,1-3H3/b14-7+
InChIKeySBVPNPKDGKLUMX-VGOFMYFVSA-N
MW334.21 g/mol
LogP4.21
Rot. Bonds3

About methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate

methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate (PubChem CID 53466135) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate
PubChem CID53466135
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namemethyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate
SMILESCOC(=O)/C(=C/c1cnc2ccc(Br)cc2c1)C(C)C
InChIInChI=1S/C16H16BrNO2/c1-10(2)14(16(19)20-3)7-11-6-12-8-13(17)4-5-15(12)18-9-11/h4-10H,1-3H3/b14-7+
InChIKeySBVPNPKDGKLUMX-VGOFMYFVSA-N
XLogP4.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate?
The IUPAC name of methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate (CID 53466135) is methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate.
What is the SMILES notation for methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate?
The canonical SMILES for methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate is COC(=O)/C(=C/c1cnc2ccc(Br)cc2c1)C(C)C.
What is the InChIKey of methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate?
The InChIKey is SBVPNPKDGKLUMX-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10(2)14(16(19)20-3)7-11-6-12-8-13(17)4-5-15(12)18-9-11/h4-10H,1-3H3/b14-7+.
What are the key properties of methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate?
methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate has a molecular weight of 334.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(6-bromoquinolin-3-yl)methylidene]-3-methylbutanoate is sourced from PubChem (CID 53466135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).