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

C15H11ClN2O6 — CID 46946643

IUPAC(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
SMILESO=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C15H11ClN2O6/c16-15(18(22)23)13(19)11-3-1-2-4-12(11)24-14(15)9-5-7-10(8-6-9)17(20)21/h1-8,13-14,19H/t13-,14-,15+/m0/s1
InChIKeyGORVIENJDBBZDQ-SOUVJXGZSA-N
MW350.71 g/mol
LogP2.97
Rot. Bonds3

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

(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol (PubChem CID 46946643) has the molecular formula C15H11ClN2O6 and a molecular weight of 350.71 g/mol. Its IUPAC name is (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
PubChem CID46946643
Molecular FormulaC15H11ClN2O6
Molecular Weight350.71 g/mol
Exact Mass350.03
IUPAC Name(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
SMILESO=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C15H11ClN2O6/c16-15(18(22)23)13(19)11-3-1-2-4-12(11)24-14(15)9-5-7-10(8-6-9)17(20)21/h1-8,13-14,19H/t13-,14-,15+/m0/s1
InChIKeyGORVIENJDBBZDQ-SOUVJXGZSA-N
XLogP2.97
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-(2-chlorophenyl)-3-nitro-2,4-dihydrochromen-4-ol
CID 46946639
(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
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone
CID 71142790
(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427639
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
(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
3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one
CID 11782227
(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
CID 124785457
2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
CID 3114448

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol?
The IUPAC name of (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol (CID 46946643) is (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol.
What is the SMILES notation for (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol?
The canonical SMILES for (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol is O=[N+]([O-])c1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol?
The InChIKey is GORVIENJDBBZDQ-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H11ClN2O6/c16-15(18(22)23)13(19)11-3-1-2-4-12(11)24-14(15)9-5-7-10(8-6-9)17(20)21/h1-8,13-14,19H/t13-,14-,15+/m0/s1.
What are the key properties of (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol?
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol has a molecular weight of 350.71 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol is sourced from PubChem (CID 46946643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).