(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol

C15H12ClNO4 — CID 99864902

IUPAC(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILESO=[N+]([O-])[C@H]1[C@H](O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H12ClNO4/c16-10-6-7-12-11(8-10)14(18)13(17(19)20)15(21-12)9-4-2-1-3-5-9/h1-8,13-15,18H/t13-,14+,15+/m0/s1
InChIKeyQPNVLFYMEAMXSZ-RRFJBIMHSA-N
MW305.72 g/mol
LogP3.15
Rot. Bonds2

About (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol

(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 99864902) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID99864902
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILESO=[N+]([O-])[C@H]1[C@H](O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H12ClNO4/c16-10-6-7-12-11(8-10)14(18)13(17(19)20)15(21-12)9-4-2-1-3-5-9/h1-8,13-15,18H/t13-,14+,15+/m0/s1
InChIKeyQPNVLFYMEAMXSZ-RRFJBIMHSA-N
XLogP3.15
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.15
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

(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
CID 42604323
(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427639
(2S,3S,4S)-3-[(4-chlorophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427638
CID 53240178
CID 53240178
(3S)-5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 877373
5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 2876746
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
2-(2,4-dichlorophenyl)-3-phenyloxirane
CID 86087520
(2S)-6-chloro-2-(2-chlorophenyl)-3-nitro-2H-chromene
CID 6925452
(2S)-6-chloro-2-phenyl-2H-chromene
CID 53236519

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol (CID 99864902) is (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol is O=[N+]([O-])[C@H]1[C@H](O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is QPNVLFYMEAMXSZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-10-6-7-12-11(8-10)14(18)13(17(19)20)15(21-12)9-4-2-1-3-5-9/h1-8,13-15,18H/t13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 305.72 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 99864902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).