(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

C19H21BrN2O7 — CID 69224820

IUPAC(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](Nc2cc(Br)ccc2O)[C@H]1O
InChIInChI=1S/C19H21BrN2O7/c1-19(18(27-2)28-3)17(24)16(21-13-8-10(20)4-6-14(13)23)12-9-11(22(25)26)5-7-15(12)29-19/h4-9,16-18,21,23-24H,1-3H3/t16-,17+,19+/m0/s1
InChIKeyYWSWYKGOEITSQX-YQVWRLOYSA-N
MW469.29 g/mol
LogP3.35
Rot. Bonds6

About (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 69224820) has the molecular formula C19H21BrN2O7 and a molecular weight of 469.29 g/mol. Its IUPAC name is (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID69224820
Molecular FormulaC19H21BrN2O7
Molecular Weight469.29 g/mol
Exact Mass468.05
IUPAC Name(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](Nc2cc(Br)ccc2O)[C@H]1O
InChIInChI=1S/C19H21BrN2O7/c1-19(18(27-2)28-3)17(24)16(21-13-8-10(20)4-6-14(13)23)12-9-11(22(25)26)5-7-15(12)29-19/h4-9,16-18,21,23-24H,1-3H3/t16-,17+,19+/m0/s1
InChIKeyYWSWYKGOEITSQX-YQVWRLOYSA-N
XLogP3.35
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 69224820) is (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](Nc2cc(Br)ccc2O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is YWSWYKGOEITSQX-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H21BrN2O7/c1-19(18(27-2)28-3)17(24)16(21-13-8-10(20)4-6-14(13)23)12-9-11(22(25)26)5-7-15(12)29-19/h4-9,16-18,21,23-24H,1-3H3/t16-,17+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 469.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 69224820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).