(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride

C16H23ClN2O4 — CID 13223002

IUPAC(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2cccc([N+](=O)[O-])c2[C@@H](N2CCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-16(2)15(19)14(17-9-4-3-5-10-17)13-11(18(20)21)7-6-8-12(13)22-16;/h6-8,14-15,19H,3-5,9-10H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyHHVZBLFHHGPPES-LIOBNPLQSA-N
MW342.82 g/mol
LogP3.08
Rot. Bonds2

About (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride

(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13223002) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13223002
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2cccc([N+](=O)[O-])c2[C@@H](N2CCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-16(2)15(19)14(17-9-4-3-5-10-17)13-11(18(20)21)7-6-8-12(13)22-16;/h6-8,14-15,19H,3-5,9-10H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyHHVZBLFHHGPPES-LIOBNPLQSA-N
XLogP3.08
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.08
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)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride (CID 13223002) is (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride is CC1(C)Oc2cccc([N+](=O)[O-])c2[C@@H](N2CCCCC2)[C@@H]1O.Cl.
What is the InChIKey of (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is HHVZBLFHHGPPES-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-16(2)15(19)14(17-9-4-3-5-10-17)13-11(18(20)21)7-6-8-12(13)22-16;/h6-8,14-15,19H,3-5,9-10H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13223002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).