3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione

C11H10NO3- — CID 135044024

IUPAC3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2ccc[cH-]2)c(=O)c1=O
InChIInChI=1S/C11H10NO3/c1-15-11-8(9(13)10(11)14)12-6-7-4-2-3-5-7/h2-5,12H,6H2,1H3/q-1
InChIKeyYUPLUKIIBBBJFD-UHFFFAOYSA-N
MW204.21 g/mol
LogP0.62
Rot. Bonds4

About 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione

3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 135044024) has the molecular formula C11H10NO3- and a molecular weight of 204.21 g/mol. Its IUPAC name is 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID135044024
Molecular FormulaC11H10NO3-
Molecular Weight204.21 g/mol
Exact Mass204.07
IUPAC Name3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2ccc[cH-]2)c(=O)c1=O
InChIInChI=1S/C11H10NO3/c1-15-11-8(9(13)10(11)14)12-6-7-4-2-3-5-7/h2-5,12H,6H2,1H3/q-1
InChIKeyYUPLUKIIBBBJFD-UHFFFAOYSA-N
XLogP0.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(Benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 11321644
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-methoxy-3-cyclobutene-1,2-dione
CID 102337149
3-Cyclobutene-1,2-dione, 3-methoxy-4-[(phenylmethyl)amino]-
CID 11206716
3-{[(4-Fluorophenyl)methyl]amino}-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950464
3-(Benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 2781307
3-Ethoxy-4-{[(4-methylphenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950388
3-[Benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 11680250
3-Ethoxy-4-{[(4-fluorophenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950417
3-Methoxy-4-{[4-(trifluoromethyl)benzyl]amino}cyclobut-3-ene-1,2-dione
CID 146026324
3-((3,5-Bis(trifluoromethyl)benzyl)amino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 154729722
3-Ethoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 162534764
4-[[(2-Ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile
CID 10611077

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione (CID 135044024) is 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NCc2ccc[cH-]2)c(=O)c1=O.
What is the InChIKey of 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is YUPLUKIIBBBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO3/c1-15-11-8(9(13)10(11)14)12-6-7-4-2-3-5-7/h2-5,12H,6H2,1H3/q-1.
What are the key properties of 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione?
3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 204.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135044024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).