(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol

C15H11Cl2NO4 — CID 46946639

IUPAC(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol
SMILESO=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1ccccc1Cl
InChIInChI=1S/C15H11Cl2NO4/c16-11-7-3-1-5-9(11)14-15(17,18(20)21)13(19)10-6-2-4-8-12(10)22-14/h1-8,13-14,19H/t13-,14-,15+/m0/s1
InChIKeyCYVVWESMFMSPIE-SOUVJXGZSA-N
MW340.16 g/mol
LogP3.72
Rot. Bonds2

About (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol

(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol (PubChem CID 46946639) has the molecular formula C15H11Cl2NO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol
PubChem CID46946639
Molecular FormulaC15H11Cl2NO4
Molecular Weight340.16 g/mol
Exact Mass339.01
IUPAC Name(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol
SMILESO=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1ccccc1Cl
InChIInChI=1S/C15H11Cl2NO4/c16-11-7-3-1-5-9(11)14-15(17,18(20)21)13(19)10-6-2-4-8-12(10)22-14/h1-8,13-14,19H/t13-,14-,15+/m0/s1
InChIKeyCYVVWESMFMSPIE-SOUVJXGZSA-N
XLogP3.72
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643
(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol
CID 89309832
(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane
CID 161349580
(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)
CID 158172787
(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
CID 124785457
(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10337523
1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone
CID 71142790
(2R,3S)-3-(2,3-dichlorophenyl)-2-methyl-2-nitrooxirane
CID 125181136
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one
CID 11782227
4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
CID 3397352
CID 134105199
CID 134105199

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol?
The IUPAC name of (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol (CID 46946639) is (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol.
What is the SMILES notation for (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol?
The canonical SMILES for (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol is O=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol?
The InChIKey is CYVVWESMFMSPIE-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H11Cl2NO4/c16-11-7-3-1-5-9(11)14-15(17,18(20)21)13(19)10-6-2-4-8-12(10)22-14/h1-8,13-14,19H/t13-,14-,15+/m0/s1.
What are the key properties of (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol?
(2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol has a molecular weight of 340.16 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-chloro-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol is sourced from PubChem (CID 46946639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).