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

C13H19ClN2O4 — CID 13222939

IUPAC(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCN(C)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.Cl
InChIInChI=1S/C13H18N2O4.ClH/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;1H/t11-,12+;/m1./s1
InChIKeyHXUJWICHWZOYDH-LYCTWNKOSA-N
MW302.76 g/mol
LogP2.15
Rot. Bonds2

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

(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13222939) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13222939
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCN(C)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.Cl
InChIInChI=1S/C13H18N2O4.ClH/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;1H/t11-,12+;/m1./s1
InChIKeyHXUJWICHWZOYDH-LYCTWNKOSA-N
XLogP2.15
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (CID 13222939) is (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is CN(C)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.Cl.
What is the InChIKey of (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is HXUJWICHWZOYDH-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/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;1H/t11-,12+;/m1./s1.
What are the key properties of (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13222939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).