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

C12H16N2O4 — CID 54298060

IUPAC(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
SMILESCN[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C12H16N2O4/c1-12(2)11(15)10(13-3)8-6-7(14(16)17)4-5-9(8)18-12/h4-6,10-11,13,15H,1-3H3/t10-,11+/m0/s1
InChIKeySCEIQCQDRSFBCU-WDEREUQCSA-N
MW252.27 g/mol
LogP1.39
Rot. Bonds2

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

(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 54298060) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID54298060
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
SMILESCN[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C12H16N2O4/c1-12(2)11(15)10(13-3)8-6-7(14(16)17)4-5-9(8)18-12/h4-6,10-11,13,15H,1-3H3/t10-,11+/m0/s1
InChIKeySCEIQCQDRSFBCU-WDEREUQCSA-N
XLogP1.39
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-methoxyprop-2-enoxy]prop-1-en-1-one
CID 154134655
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol (CID 54298060) is (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol is CN[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is SCEIQCQDRSFBCU-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2)11(15)10(13-3)8-6-7(14(16)17)4-5-9(8)18-12/h4-6,10-11,13,15H,1-3H3/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol?
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 252.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 54298060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).