N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide

C13H12N2O5 — CID 142932677

IUPACN-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide
SMILESCC1OC(=O)C=C(NC(=O)c2ccccc2N=O)[C@@H]1O
InChIInChI=1S/C13H12N2O5/c1-7-12(17)10(6-11(16)20-7)14-13(18)8-4-2-3-5-9(8)15-19/h2-7,12,17H,1H3,(H,14,18)/t7?,12-/m1/s1
InChIKeyQQJFDHQRVCUYDN-RKSKCOGQSA-N
MW276.25 g/mol
LogP1.00
Rot. Bonds3

About N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide

N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide (PubChem CID 142932677) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide
PubChem CID142932677
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC NameN-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide
SMILESCC1OC(=O)C=C(NC(=O)c2ccccc2N=O)[C@@H]1O
InChIInChI=1S/C13H12N2O5/c1-7-12(17)10(6-11(16)20-7)14-13(18)8-4-2-3-5-9(8)15-19/h2-7,12,17H,1H3,(H,14,18)/t7?,12-/m1/s1
InChIKeyQQJFDHQRVCUYDN-RKSKCOGQSA-N
XLogP1.00
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44828567
N'-benzoyl-2-nitrosobenzohydrazide
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CID 164666940
CID 164666940
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrosobenzamide
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CID 693562
N-(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2-hydroxybenzamide
CID 85139124
N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide
CID 10422845
N-(3,5-dimethylphenyl)-2-isocyanatobenzamide
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acetic acid;N-(2-nitrosophenyl)hydroxylamine
CID 160560764
N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 46918187
N-(4-iodo-3,5-dimethylphenyl)-2-methylbenzamide
CID 17274184

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide?
The IUPAC name of N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide (CID 142932677) is N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide?
The canonical SMILES for N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide is CC1OC(=O)C=C(NC(=O)c2ccccc2N=O)[C@@H]1O.
What is the InChIKey of N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide?
The InChIKey is QQJFDHQRVCUYDN-RKSKCOGQSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7-12(17)10(6-11(16)20-7)14-13(18)8-4-2-3-5-9(8)15-19/h2-7,12,17H,1H3,(H,14,18)/t7?,12-/m1/s1.
What are the key properties of N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide?
N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide has a molecular weight of 276.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-2-methyl-6-oxo-2,3-dihydropyran-4-yl]-2-nitrosobenzamide is sourced from PubChem (CID 142932677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).