(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one

C12H13ClN2O5 — CID 703180

IUPAC(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc([C@H]2NC(=O)CC[C@H]2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C12H13ClN2O5/c1-20-9-5-6(4-7(13)12(9)17)11-8(15(18)19)2-3-10(16)14-11/h4-5,8,11,17H,2-3H2,1H3,(H,14,16)/t8-,11-/m1/s1
InChIKeyRTXKQSOCNPKWMF-LDYMZIIASA-N
MW300.70 g/mol
LogP1.65
Rot. Bonds3

About (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one

(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 703180) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
PubChem CID703180
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc([C@H]2NC(=O)CC[C@H]2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C12H13ClN2O5/c1-20-9-5-6(4-7(13)12(9)17)11-8(15(18)19)2-3-10(16)14-11/h4-5,8,11,17H,2-3H2,1H3,(H,14,16)/t8-,11-/m1/s1
InChIKeyRTXKQSOCNPKWMF-LDYMZIIASA-N
XLogP1.65
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
CID 54446205
methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
CID 711596
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
CID 1044923
2-chloro-6-methoxy-4-[(2S)-pyrrolidin-2-yl]phenol
CID 66519193
2-chloro-6-methoxy-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196156
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one
CID 171185353
6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
CID 22106503
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188808
(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
CID 705361
(4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)imidazolidin-2-one
CID 171252740
2-chloro-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-6-methoxyphenol
CID 110538142

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one (CID 703180) is (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one is COc1cc([C@H]2NC(=O)CC[C@H]2[N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is RTXKQSOCNPKWMF-LDYMZIIASA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-20-9-5-6(4-7(13)12(9)17)11-8(15(18)19)2-3-10(16)14-11/h4-5,8,11,17H,2-3H2,1H3,(H,14,16)/t8-,11-/m1/s1.
What are the key properties of (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one?
(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 300.70 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 703180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).