(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide

C13H23BrN2O2 — CID 162729115

IUPAC(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide
SMILESC=C(C)/C(Br)=C/C.CC.NC(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C6H9Br.C5H8N2O2.C2H6/c1-4-6(7)5(2)3;6-4(8)3-1-2-7-5(3)9;1-2/h4H,2H2,1,3H3;3H,1-2H2,(H2,6,8)(H,7,9);1-2H3/b6-4-;;/t;3-;/m.0./s1
InChIKeyXZUSEGOUJSLMSR-NPBYVWIWSA-N
MW319.24 g/mol
LogP2.50
Rot. Bonds2

About (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide

(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide (PubChem CID 162729115) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide
PubChem CID162729115
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide
SMILESC=C(C)/C(Br)=C/C.CC.NC(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C6H9Br.C5H8N2O2.C2H6/c1-4-6(7)5(2)3;6-4(8)3-1-2-7-5(3)9;1-2/h4H,2H2,1,3H3;3H,1-2H2,(H2,6,8)(H,7,9);1-2H3/b6-4-;;/t;3-;/m.0./s1
InChIKeyXZUSEGOUJSLMSR-NPBYVWIWSA-N
XLogP2.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide (CID 162729115) is (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide is C=C(C)/C(Br)=C/C.CC.NC(=O)[C@@H]1CCNC1=O.
What is the InChIKey of (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is XZUSEGOUJSLMSR-NPBYVWIWSA-N. The full InChI is InChI=1S/C6H9Br.C5H8N2O2.C2H6/c1-4-6(7)5(2)3;6-4(8)3-1-2-7-5(3)9;1-2/h4H,2H2,1,3H3;3H,1-2H2,(H2,6,8)(H,7,9);1-2H3/b6-4-;;/t;3-;/m.0./s1.
What are the key properties of (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide?
(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 319.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 162729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).