(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

C11H16N2O4 — CID 55169455

IUPAC(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H16N2O4/c1-7(8(2)11(16)17)10(15)13-5-3-9(14)12-4-6-13/h3-6H2,1-2H3,(H,12,14)(H,16,17)/b8-7-
InChIKeyBBPOTBLVZHARLX-FPLPWBNLSA-N
MW240.26 g/mol
LogP-0.24
Rot. Bonds2

About (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 55169455) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID55169455
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H16N2O4/c1-7(8(2)11(16)17)10(15)13-5-3-9(14)12-4-6-13/h3-6H2,1-2H3,(H,12,14)(H,16,17)/b8-7-
InChIKeyBBPOTBLVZHARLX-FPLPWBNLSA-N
XLogP-0.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
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 (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (CID 55169455) is (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is BBPOTBLVZHARLX-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7(8(2)11(16)17)10(15)13-5-3-9(14)12-4-6-13/h3-6H2,1-2H3,(H,12,14)(H,16,17)/b8-7-.
What are the key properties of (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 55169455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).