(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride

C18H27ClN2O4 — CID 13222975

IUPAC(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-18(2)17(21)16(19-10-6-4-3-5-7-11-19)14-12-13(20(22)23)8-9-15(14)24-18;/h8-9,12,16-17,21H,3-7,10-11H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyVMNWSAJKJAJGGW-PPPUBMIESA-N
MW370.88 g/mol
LogP3.86
Rot. Bonds2

About (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride

(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13222975) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13222975
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-18(2)17(21)16(19-10-6-4-3-5-7-11-19)14-12-13(20(22)23)8-9-15(14)24-18;/h8-9,12,16-17,21H,3-7,10-11H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyVMNWSAJKJAJGGW-PPPUBMIESA-N
XLogP3.86
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.86
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-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (CID 13222975) is (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCCCC2)[C@@H]1O.Cl.
What is the InChIKey of (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is VMNWSAJKJAJGGW-PPPUBMIESA-N. The full InChI is InChI=1S/C18H26N2O4.ClH/c1-18(2)17(21)16(19-10-6-4-3-5-7-11-19)14-12-13(20(22)23)8-9-15(14)24-18;/h8-9,12,16-17,21H,3-7,10-11H2,1-2H3;1H/t16-,17+;/m1./s1.
What are the key properties of (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13222975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).