2-ethenylbut-2-enedioic acid;ethyl carbamate

C9H13NO6 — CID 173418568

IUPAC2-ethenylbut-2-enedioic acid;ethyl carbamate
SMILESC=CC(=CC(=O)O)C(=O)O.CCOC(N)=O
InChIInChI=1S/C6H6O4.C3H7NO2/c1-2-4(6(9)10)3-5(7)8;1-2-6-3(4)5/h2-3H,1H2,(H,7,8)(H,9,10);2H2,1H3,(H2,4,5)
InChIKeyQPDBJCNEXNUHNJ-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.37
Rot. Bonds4

About 2-ethenylbut-2-enedioic acid;ethyl carbamate

2-ethenylbut-2-enedioic acid;ethyl carbamate (PubChem CID 173418568) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-ethenylbut-2-enedioic acid;ethyl carbamate.

Molecular Properties

Compound Name2-ethenylbut-2-enedioic acid;ethyl carbamate
PubChem CID173418568
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name2-ethenylbut-2-enedioic acid;ethyl carbamate
SMILESC=CC(=CC(=O)O)C(=O)O.CCOC(N)=O
InChIInChI=1S/C6H6O4.C3H7NO2/c1-2-4(6(9)10)3-5(7)8;1-2-6-3(4)5/h2-3H,1H2,(H,7,8)(H,9,10);2H2,1H3,(H2,4,5)
InChIKeyQPDBJCNEXNUHNJ-UHFFFAOYSA-N
XLogP0.37
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethenylbut-2-enedioic acid;ethyl carbamate 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

azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
2-ethenylbut-2-enedioic acid
CID 54086749
but-2-ene;ethyl carbamate;prop-2-enoic acid
CID 174836348
ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate
CID 121452068
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
acetic acid;ethyl carbamate
CID 157349378
ethyl carbamate;platinum
CID 174699937
ethyl carbamate;phthalic acid;prop-2-enoic acid
CID 172775257
ethyl carbamate;(E)-2-methylbut-2-enoic acid
CID 22492613
ethyl carbamate;propanoic acid
CID 158069728

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbut-2-enedioic acid;ethyl carbamate?
The IUPAC name of 2-ethenylbut-2-enedioic acid;ethyl carbamate (CID 173418568) is 2-ethenylbut-2-enedioic acid;ethyl carbamate.
What is the SMILES notation for 2-ethenylbut-2-enedioic acid;ethyl carbamate?
The canonical SMILES for 2-ethenylbut-2-enedioic acid;ethyl carbamate is C=CC(=CC(=O)O)C(=O)O.CCOC(N)=O.
What is the InChIKey of 2-ethenylbut-2-enedioic acid;ethyl carbamate?
The InChIKey is QPDBJCNEXNUHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4.C3H7NO2/c1-2-4(6(9)10)3-5(7)8;1-2-6-3(4)5/h2-3H,1H2,(H,7,8)(H,9,10);2H2,1H3,(H2,4,5).
What are the key properties of 2-ethenylbut-2-enedioic acid;ethyl carbamate?
2-ethenylbut-2-enedioic acid;ethyl carbamate has a molecular weight of 231.20 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbut-2-enedioic acid;ethyl carbamate is sourced from PubChem (CID 173418568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).