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

C13H24N2O2 — CID 162729142

IUPACethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
SMILESC=C(C)/C=C\C.CC.NC(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C6H10.C5H8N2O2.C2H6/c1-4-5-6(2)3;6-4(8)3-1-2-7-5(3)9;1-2/h4-5H,2H2,1,3H3;3H,1-2H2,(H2,6,8)(H,7,9);1-2H3/b5-4-;;/t;3-;/m.0./s1
InChIKeyNXKOHSFYFAVQNP-DXHDKZFESA-N
MW240.35 g/mol
LogP1.77
Rot. Bonds2

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

ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide (PubChem CID 162729142) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Nameethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
PubChem CID162729142
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
SMILESC=C(C)/C=C\C.CC.NC(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C6H10.C5H8N2O2.C2H6/c1-4-5-6(2)3;6-4(8)3-1-2-7-5(3)9;1-2/h4-5H,2H2,1,3H3;3H,1-2H2,(H2,6,8)(H,7,9);1-2H3/b5-4-;;/t;3-;/m.0./s1
InChIKeyNXKOHSFYFAVQNP-DXHDKZFESA-N
XLogP1.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.77
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 ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide (CID 162729142) is ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide is C=C(C)/C=C\C.CC.NC(=O)[C@@H]1CCNC1=O.
What is the InChIKey of ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NXKOHSFYFAVQNP-DXHDKZFESA-N. The full InChI is InChI=1S/C6H10.C5H8N2O2.C2H6/c1-4-5-6(2)3;6-4(8)3-1-2-7-5(3)9;1-2/h4-5H,2H2,1,3H3;3H,1-2H2,(H2,6,8)(H,7,9);1-2H3/b5-4-;;/t;3-;/m.0./s1.
What are the key properties of ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 240.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 162729142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).