1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione

C11H15N3O4 — CID 70454612

IUPAC1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CNC1=O.NC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C7H9NO2.C4H6N2O2/c8-7(6(9)10)4-2-1-3-5-7;1-6-3(7)2-5-4(6)8/h1-4H,5,8H2,(H,9,10);2H2,1H3,(H,5,8)
InChIKeyQDEMXIBDGMKQNO-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.55
Rot. Bonds1

About 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione

1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione (PubChem CID 70454612) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione
PubChem CID70454612
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CNC1=O.NC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C7H9NO2.C4H6N2O2/c8-7(6(9)10)4-2-1-3-5-7;1-6-3(7)2-5-4(6)8/h1-4H,5,8H2,(H,9,10);2H2,1H3,(H,5,8)
InChIKeyQDEMXIBDGMKQNO-UHFFFAOYSA-N
XLogP-0.55
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione (CID 70454612) is 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione is CN1C(=O)CNC1=O.NC1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione?
The InChIKey is QDEMXIBDGMKQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C4H6N2O2/c8-7(6(9)10)4-2-1-3-5-7;1-6-3(7)2-5-4(6)8/h1-4H,5,8H2,(H,9,10);2H2,1H3,(H,5,8).
What are the key properties of 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione?
1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione has a molecular weight of 253.26 g/mol, XLogP of -0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclohexa-2,4-diene-1-carboxylic acid;3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 70454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).