azane;2-methylprop-2-enoic acid;prop-2-enoic acid

C7H13NO4 — CID 139577459

IUPACazane;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.N
InChIInChI=1S/C4H6O2.C3H4O2.H3N/c1-3(2)4(5)6;1-2-3(4)5;/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);1H3
InChIKeyPGILNAFSVPYISH-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.07
Rot. Bonds2

About azane;2-methylprop-2-enoic acid;prop-2-enoic acid

azane;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 139577459) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is azane;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Nameazane;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID139577459
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameazane;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.N
InChIInChI=1S/C4H6O2.C3H4O2.H3N/c1-3(2)4(5)6;1-2-3(4)5;/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);1H3
InChIKeyPGILNAFSVPYISH-UHFFFAOYSA-N
XLogP1.07
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.07
H-Bond Donors ≤ 53
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 azane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of azane;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 139577459) is azane;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for azane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for azane;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)O.N.
What is the InChIKey of azane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is PGILNAFSVPYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H4O2.H3N/c1-3(2)4(5)6;1-2-3(4)5;/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);1H3.
What are the key properties of azane;2-methylprop-2-enoic acid;prop-2-enoic acid?
azane;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 175.18 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 139577459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).