3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione

C15H16N2O2 — CID 59803004

IUPAC3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCc3ccc(CN)cc32)c(=O)c1=O
InChIInChI=1S/C15H16N2O2/c1-9-13(15(19)14(9)18)17-6-2-3-11-5-4-10(8-16)7-12(11)17/h4-5,7H,2-3,6,8,16H2,1H3
InChIKeyBEFLGJRCGBZUNS-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.13
Rot. Bonds2

About 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione

3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 59803004) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID59803004
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCc3ccc(CN)cc32)c(=O)c1=O
InChIInChI=1S/C15H16N2O2/c1-9-13(15(19)14(9)18)17-6-2-3-11-5-4-10(8-16)7-12(11)17/h4-5,7H,2-3,6,8,16H2,1H3
InChIKeyBEFLGJRCGBZUNS-UHFFFAOYSA-N
XLogP1.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione (CID 59803004) is 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(N2CCCc3ccc(CN)cc32)c(=O)c1=O.
What is the InChIKey of 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is BEFLGJRCGBZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9-13(15(19)14(9)18)17-6-2-3-11-5-4-10(8-16)7-12(11)17/h4-5,7H,2-3,6,8,16H2,1H3.
What are the key properties of 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 256.31 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59803004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).