N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid

C16H20N2O4 — CID 70237798

IUPACN-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid
SMILESCCC(C)C(=O)NCO.O=C(O)c1ccc2cccnc2c1
InChIInChI=1S/C10H7NO2.C6H13NO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8;1-3-5(2)6(9)7-4-8/h1-6H,(H,12,13);5,8H,3-4H2,1-2H3,(H,7,9)
InChIKeyOOHIAOMQSHSHFB-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.03
Rot. Bonds4

About N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid

N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid (PubChem CID 70237798) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid.

Molecular Properties

Compound NameN-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid
PubChem CID70237798
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid
SMILESCCC(C)C(=O)NCO.O=C(O)c1ccc2cccnc2c1
InChIInChI=1S/C10H7NO2.C6H13NO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8;1-3-5(2)6(9)7-4-8/h1-6H,(H,12,13);5,8H,3-4H2,1-2H3,(H,7,9)
InChIKeyOOHIAOMQSHSHFB-UHFFFAOYSA-N
XLogP2.03
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid?
The IUPAC name of N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid (CID 70237798) is N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid.
What is the SMILES notation for N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid?
The canonical SMILES for N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid is CCC(C)C(=O)NCO.O=C(O)c1ccc2cccnc2c1.
What is the InChIKey of N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid?
The InChIKey is OOHIAOMQSHSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.C6H13NO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8;1-3-5(2)6(9)7-4-8/h1-6H,(H,12,13);5,8H,3-4H2,1-2H3,(H,7,9).
What are the key properties of N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid?
N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-2-methylbutanamide;quinoline-7-carboxylic acid is sourced from PubChem (CID 70237798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).