5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C13H14ClNO4 — CID 115877596

IUPAC5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NC1(CO)CC1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClNO4/c14-9-5-8(6-10-11(9)19-4-3-18-10)12(17)15-13(7-16)1-2-13/h5-6,16H,1-4,7H2,(H,15,17)
InChIKeyFOSRRJIFFADWGO-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.37
Rot. Bonds3

About 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 115877596) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID115877596
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NC1(CO)CC1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClNO4/c14-9-5-8(6-10-11(9)19-4-3-18-10)12(17)15-13(7-16)1-2-13/h5-6,16H,1-4,7H2,(H,15,17)
InChIKeyFOSRRJIFFADWGO-UHFFFAOYSA-N
XLogP1.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43500876
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
CID 78813932
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879
4-amino-3,5-dichloro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 82833008

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 115877596) is 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NC1(CO)CC1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is FOSRRJIFFADWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-9-5-8(6-10-11(9)19-4-3-18-10)12(17)15-13(7-16)1-2-13/h5-6,16H,1-4,7H2,(H,15,17).
What are the key properties of 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 283.71 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 115877596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).