(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol

C12H14ClNO4 — CID 51041415

IUPAC(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol
SMILESC[C@]1(O)C[C@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])CO1
InChIInChI=1S/C12H14ClNO4/c1-12(15)6-10(11(7-18-12)14(16)17)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyONXBBMPUMCRBHS-GRYCIOLGSA-N
MW271.70 g/mol
LogP2.20
Rot. Bonds2

About (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol

(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol (PubChem CID 51041415) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol.

Molecular Properties

Compound Name(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol
PubChem CID51041415
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol
SMILESC[C@]1(O)C[C@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])CO1
InChIInChI=1S/C12H14ClNO4/c1-12(15)6-10(11(7-18-12)14(16)17)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3/t10-,11+,12-/m1/s1
InChIKeyONXBBMPUMCRBHS-GRYCIOLGSA-N
XLogP2.20
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R,4S)-3-(4-chlorophenyl)-1-(2-methoxyethyl)-4-nitropyrrolidine
CID 118128480
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
CID 102336746
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3,10-diphenyl-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532313
(4R,5R)-4-(4-bromophenyl)-5-nitrooxan-2-ol
CID 102482671
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
CID 101493454
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532324
4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline
CID 69445229

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol?
The IUPAC name of (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol (CID 51041415) is (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol.
What is the SMILES notation for (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol?
The canonical SMILES for (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol is C[C@]1(O)C[C@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])CO1.
What is the InChIKey of (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol?
The InChIKey is ONXBBMPUMCRBHS-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-12(15)6-10(11(7-18-12)14(16)17)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol?
(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol has a molecular weight of 271.70 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol is sourced from PubChem (CID 51041415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).