(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol

C11H11NO5 — CID 87922648

IUPAC(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@H]2OC21O
InChIInChI=1S/C11H11NO5/c1-10(2)11(13)9(17-11)7-4-3-6(12(14)15)5-8(7)16-10/h3-5,9,13H,1-2H3/t9-,11?/m0/s1
InChIKeyDWTIRUBTHWHGNQ-FTNKSUMCSA-N
MW237.21 g/mol
LogP1.53
Rot. Bonds1

About (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol

(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol (PubChem CID 87922648) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol.

Molecular Properties

Compound Name(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
PubChem CID87922648
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@H]2OC21O
InChIInChI=1S/C11H11NO5/c1-10(2)11(13)9(17-11)7-4-3-6(12(14)15)5-8(7)16-10/h3-5,9,13H,1-2H3/t9-,11?/m0/s1
InChIKeyDWTIRUBTHWHGNQ-FTNKSUMCSA-N
XLogP1.53
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.53
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 45259301
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
CID 22122944
3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
CID 22122898
1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
CID 22123148
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968

Frequently Asked Questions

What is the IUPAC name of (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol?
The IUPAC name of (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol (CID 87922648) is (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol.
What is the SMILES notation for (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol?
The canonical SMILES for (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol is CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@@H]2OC21O.
What is the InChIKey of (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol?
The InChIKey is DWTIRUBTHWHGNQ-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H11NO5/c1-10(2)11(13)9(17-11)7-4-3-6(12(14)15)5-8(7)16-10/h3-5,9,13H,1-2H3/t9-,11?/m0/s1.
What are the key properties of (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol?
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol has a molecular weight of 237.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol is sourced from PubChem (CID 87922648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).