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

C15H21ClN2O5 — CID 70620048

IUPAC(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCOCC2)[C@H]1O.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-15(2)14(18)13(16-5-7-21-8-6-16)11-9-10(17(19)20)3-4-12(11)22-15;/h3-4,9,13-14,18H,5-8H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyDZFOQHLTNHPNAR-LMRHVHIWSA-N
MW344.80 g/mol
LogP1.92
Rot. Bonds2

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

(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 70620048) has the molecular formula C15H21ClN2O5 and a molecular weight of 344.80 g/mol. Its IUPAC name is (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID70620048
Molecular FormulaC15H21ClN2O5
Molecular Weight344.80 g/mol
Exact Mass344.11
IUPAC Name(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCOCC2)[C@H]1O.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-15(2)14(18)13(16-5-7-21-8-6-16)11-9-10(17(19)20)3-4-12(11)22-15;/h3-4,9,13-14,18H,5-8H2,1-2H3;1H/t13-,14+;/m0./s1
InChIKeyDZFOQHLTNHPNAR-LMRHVHIWSA-N
XLogP1.92
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (CID 70620048) is (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2CCOCC2)[C@H]1O.Cl.
What is the InChIKey of (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is DZFOQHLTNHPNAR-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H20N2O5.ClH/c1-15(2)14(18)13(16-5-7-21-8-6-16)11-9-10(17(19)20)3-4-12(11)22-15;/h3-4,9,13-14,18H,5-8H2,1-2H3;1H/t13-,14+;/m0./s1.
What are the key properties of (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 70620048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).