(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

C13H18N2O4 — CID 54363446

IUPAC(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCN(C)[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C13H18N2O4/c1-13(2)12(16)11(14(3)4)9-7-8(15(17)18)5-6-10(9)19-13/h5-7,11-12,16H,1-4H3/t11-,12+/m0/s1
InChIKeyUOCJIEOZSXAORV-NWDGAFQWSA-N
MW266.30 g/mol
LogP1.73
Rot. Bonds2

About (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 54363446) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID54363446
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCN(C)[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C13H18N2O4/c1-13(2)12(16)11(14(3)4)9-7-8(15(17)18)5-6-10(9)19-13/h5-7,11-12,16H,1-4H3/t11-,12+/m0/s1
InChIKeyUOCJIEOZSXAORV-NWDGAFQWSA-N
XLogP1.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620580
1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
CID 57291737

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (CID 54363446) is (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is CN(C)[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is UOCJIEOZSXAORV-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2)12(16)11(14(3)4)9-7-8(15(17)18)5-6-10(9)19-13/h5-7,11-12,16H,1-4H3/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 266.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 54363446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).