butanedioic acid;N-methylethenamine

C7H13NO4 — CID 159613877

IUPACbutanedioic acid;N-methylethenamine
SMILESC=CNC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H7N/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H2,(H,5,6)(H,7,8);3-4H,1H2,2H3
InChIKeyMNASQVLCAISINL-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.29
Rot. Bonds4

About butanedioic acid;N-methylethenamine

butanedioic acid;N-methylethenamine (PubChem CID 159613877) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is butanedioic acid;N-methylethenamine.

Molecular Properties

Compound Namebutanedioic acid;N-methylethenamine
PubChem CID159613877
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namebutanedioic acid;N-methylethenamine
SMILESC=CNC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H7N/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H2,(H,5,6)(H,7,8);3-4H,1H2,2H3
InChIKeyMNASQVLCAISINL-UHFFFAOYSA-N
XLogP0.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze butanedioic acid;N-methylethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
butanedioic acid;ethene
CID 87532899
ethane-1,2-diol;N-methylethenamine
CID 88730727
butanedioic acid;prop-2-ene-1-thiol
CID 173017966
azane;butanedioic acid;methanol
CID 131741728
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
butane;butanedioic acid
CID 158477539
4-hydroxypent-4-enoic acid
CID 19591824

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-methylethenamine?
The IUPAC name of butanedioic acid;N-methylethenamine (CID 159613877) is butanedioic acid;N-methylethenamine.
What is the SMILES notation for butanedioic acid;N-methylethenamine?
The canonical SMILES for butanedioic acid;N-methylethenamine is C=CNC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-methylethenamine?
The InChIKey is MNASQVLCAISINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H7N/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H2,(H,5,6)(H,7,8);3-4H,1H2,2H3.
What are the key properties of butanedioic acid;N-methylethenamine?
butanedioic acid;N-methylethenamine has a molecular weight of 175.18 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-methylethenamine is sourced from PubChem (CID 159613877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).