1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid

C16H16N2O3 — CID 102711268

IUPAC1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
SMILESN#CCC1(CN2C(=O)CCc3cc(C(=O)O)ccc32)CC1
InChIInChI=1S/C16H16N2O3/c17-8-7-16(5-6-16)10-18-13-3-1-12(15(20)21)9-11(13)2-4-14(18)19/h1,3,9H,2,4-7,10H2,(H,20,21)
InChIKeyJUOIWVNCJGBUDK-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.36
Rot. Bonds4

About 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid

1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid (PubChem CID 102711268) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
PubChem CID102711268
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
SMILESN#CCC1(CN2C(=O)CCc3cc(C(=O)O)ccc32)CC1
InChIInChI=1S/C16H16N2O3/c17-8-7-16(5-6-16)10-18-13-3-1-12(15(20)21)9-11(13)2-4-14(18)19/h1,3,9H,2,4-7,10H2,(H,20,21)
InChIKeyJUOIWVNCJGBUDK-UHFFFAOYSA-N
XLogP2.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711347
N-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinolin-6-yl]-1H-pyrazole-4-carboxamide
CID 122144073
1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711321
2-oxo-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711309
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
2-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711258
N-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinolin-6-yl]-2-oxo-2-[2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)hydrazinyl]acetamide
CID 167939301
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711329
1-[4-(methylamino)-4-oxobutyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711326
2-[1-[(5-amino-2,3-dihydroindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65497142
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65496320

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid (CID 102711268) is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid is N#CCC1(CN2C(=O)CCc3cc(C(=O)O)ccc32)CC1.
What is the InChIKey of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is JUOIWVNCJGBUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-8-7-16(5-6-16)10-18-13-3-1-12(15(20)21)9-11(13)2-4-14(18)19/h1,3,9H,2,4-7,10H2,(H,20,21).
What are the key properties of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid?
1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-oxo-3,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 102711268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).