6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide

C14H16BrNO3 — CID 112548223

IUPAC6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
SMILESCC(CO)N(C)C(=O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H16BrNO3/c1-9(7-17)16(2)14(18)11-5-10-6-12(15)3-4-13(10)19-8-11/h3-6,9,17H,7-8H2,1-2H3
InChIKeyXRWYRLTUXXGLLA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.06
Rot. Bonds3

About 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide

6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide (PubChem CID 112548223) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
PubChem CID112548223
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
SMILESCC(CO)N(C)C(=O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C14H16BrNO3/c1-9(7-17)16(2)14(18)11-5-10-6-12(15)3-4-13(10)19-8-11/h3-6,9,17H,7-8H2,1-2H3
InChIKeyXRWYRLTUXXGLLA-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-2H-chromene-3-carboxamide
CID 30759506
2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357667
5-bromo-2-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765072
6-bromo-N-(2-bromoprop-2-enyl)-2H-chromene-3-carboxamide
CID 113227499
6-bromo-N-[(3-methyloxetan-3-yl)methyl]-2H-chromene-3-carboxamide
CID 78957328
2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79264548
(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834199
6-bromo-N-[(3-chlorophenyl)methyl]-2H-chromene-3-carboxamide
CID 22578485
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
CID 103801126
(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120694172
3-[(6-bromo-2H-chromen-3-yl)methylamino]-2-methylpropan-1-ol
CID 110922646
(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713025

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide (CID 112548223) is 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide is CC(CO)N(C)C(=O)C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide?
The InChIKey is XRWYRLTUXXGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(7-17)16(2)14(18)11-5-10-6-12(15)3-4-13(10)19-8-11/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide?
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide has a molecular weight of 326.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide is sourced from PubChem (CID 112548223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).