4-(aziridin-1-yl)-4-methylpent-2-enedioic acid

C8H11NO4 — CID 88842609

IUPAC4-(aziridin-1-yl)-4-methylpent-2-enedioic acid
SMILESCC(C=CC(=O)O)(C(=O)O)N1CC1
InChIInChI=1S/C8H11NO4/c1-8(7(12)13,9-4-5-9)3-2-6(10)11/h2-3H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyINURPOCVQCKFSI-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.21
Rot. Bonds4

About 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid

4-(aziridin-1-yl)-4-methylpent-2-enedioic acid (PubChem CID 88842609) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-(aziridin-1-yl)-4-methylpent-2-enedioic acid
PubChem CID88842609
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name4-(aziridin-1-yl)-4-methylpent-2-enedioic acid
SMILESCC(C=CC(=O)O)(C(=O)O)N1CC1
InChIInChI=1S/C8H11NO4/c1-8(7(12)13,9-4-5-9)3-2-6(10)11/h2-3H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyINURPOCVQCKFSI-UHFFFAOYSA-N
XLogP-0.21
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid?
The IUPAC name of 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid (CID 88842609) is 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid.
What is the SMILES notation for 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid?
The canonical SMILES for 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid is CC(C=CC(=O)O)(C(=O)O)N1CC1.
What is the InChIKey of 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid?
The InChIKey is INURPOCVQCKFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-8(7(12)13,9-4-5-9)3-2-6(10)11/h2-3H,4-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid?
4-(aziridin-1-yl)-4-methylpent-2-enedioic acid has a molecular weight of 185.18 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-4-methylpent-2-enedioic acid is sourced from PubChem (CID 88842609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).