(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride

C15H21ClN2O4 — CID 45259301

IUPAC(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2C(N2CCCC2)[C@@H]1O.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-15(2)14(18)13(16-7-3-4-8-16)11-6-5-10(17(19)20)9-12(11)21-15;/h5-6,9,13-14,18H,3-4,7-8H2,1-2H3;1H/t13?,14-;/m0./s1
InChIKeyDAYUFGHUOSGYEP-IJDFPQMLSA-N
MW328.80 g/mol
LogP2.69
Rot. Bonds2

About (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride

(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 45259301) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID45259301
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2C(N2CCCC2)[C@@H]1O.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-15(2)14(18)13(16-7-3-4-8-16)11-6-5-10(17(19)20)9-12(11)21-15;/h5-6,9,13-14,18H,3-4,7-8H2,1-2H3;1H/t13?,14-;/m0./s1
InChIKeyDAYUFGHUOSGYEP-IJDFPQMLSA-N
XLogP2.69
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.69
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)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride (CID 45259301) is (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride is CC1(C)Oc2cc([N+](=O)[O-])ccc2C(N2CCCC2)[C@@H]1O.Cl.
What is the InChIKey of (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is DAYUFGHUOSGYEP-IJDFPQMLSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c1-15(2)14(18)13(16-7-3-4-8-16)11-6-5-10(17(19)20)9-12(11)21-15;/h5-6,9,13-14,18H,3-4,7-8H2,1-2H3;1H/t13?,14-;/m0./s1.
What are the key properties of (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 45259301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).