(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol

C15H13ClN2O6 — CID 89309832

IUPAC(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol
SMILESO=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1cccc(N(O)O)c1
InChIInChI=1S/C15H13ClN2O6/c16-15(18(22)23)13(19)11-6-1-2-7-12(11)24-14(15)9-4-3-5-10(8-9)17(20)21/h1-8,13-14,19-21H/t13-,14-,15+/m0/s1
InChIKeyXNNFRTKSMFMAOK-SOUVJXGZSA-N
MW352.73 g/mol
LogP2.65
Rot. Bonds3

About (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol

(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol (PubChem CID 89309832) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol
PubChem CID89309832
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol
SMILESO=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1cccc(N(O)O)c1
InChIInChI=1S/C15H13ClN2O6/c16-15(18(22)23)13(19)11-6-1-2-7-12(11)24-14(15)9-4-3-5-10(8-9)17(20)21/h1-8,13-14,19-21H/t13-,14-,15+/m0/s1
InChIKeyXNNFRTKSMFMAOK-SOUVJXGZSA-N
XLogP2.65
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol?
The IUPAC name of (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol (CID 89309832) is (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol.
What is the SMILES notation for (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol?
The canonical SMILES for (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol is O=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1cccc(N(O)O)c1.
What is the InChIKey of (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol?
The InChIKey is XNNFRTKSMFMAOK-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H13ClN2O6/c16-15(18(22)23)13(19)11-6-1-2-7-12(11)24-14(15)9-4-3-5-10(8-9)17(20)21/h1-8,13-14,19-21H/t13-,14-,15+/m0/s1.
What are the key properties of (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol?
(2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol has a molecular weight of 352.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-chloro-2-[3-(dihydroxyamino)phenyl]-3-nitro-2,4-dihydrochromen-4-ol is sourced from PubChem (CID 89309832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).