3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione

C9H13NO3 — CID 102343500

IUPAC3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione
SMILESCCOC1C(=O)C(=O)/C1=N/C(C)C
InChIInChI=1S/C9H13NO3/c1-4-13-9-6(10-5(2)3)7(11)8(9)12/h5,9H,4H2,1-3H3/b10-6-
InChIKeyKBGZFVPWNDORGR-POHAHGRESA-N
MW183.21 g/mol
LogP0.39
Rot. Bonds3

About 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione

3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione (PubChem CID 102343500) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione
PubChem CID102343500
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione
SMILESCCOC1C(=O)C(=O)/C1=N/C(C)C
InChIInChI=1S/C9H13NO3/c1-4-13-9-6(10-5(2)3)7(11)8(9)12/h5,9H,4H2,1-3H3/b10-6-
InChIKeyKBGZFVPWNDORGR-POHAHGRESA-N
XLogP0.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione 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

5-ethoxy-1,3-diazinane-2,4,6-trione
CID 165356464
8-ethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 130030444
10-ethoxy-10H-anthracen-9-one
CID 163685880
3-ethoxy-1,3-dihydroindol-2-one
CID 5206883
2-ethoxy-4-propan-2-yl-1,4-thiazin-3-one
CID 13117703
2,2,4,4-tetrachloro-3-ethoxycyclobutan-1-one
CID 178075114
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
2-methylpropyl N-ethoxycarbonyliminocarbamate
CID 140646450
2-amino-5-ethoxy-4-(oxomethylidene)-1H-pyrimidin-6-one
CID 176534108
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione?
The IUPAC name of 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione (CID 102343500) is 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione?
The canonical SMILES for 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione is CCOC1C(=O)C(=O)/C1=N/C(C)C.
What is the InChIKey of 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione?
The InChIKey is KBGZFVPWNDORGR-POHAHGRESA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-13-9-6(10-5(2)3)7(11)8(9)12/h5,9H,4H2,1-3H3/b10-6-.
What are the key properties of 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione?
3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione has a molecular weight of 183.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-propan-2-yliminocyclobutane-1,2-dione is sourced from PubChem (CID 102343500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).