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

C17H25ClN2O4 — CID 13222972

IUPAC(3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-17(2)16(20)15(18-9-5-3-4-6-10-18)13-11-12(19(21)22)7-8-14(13)23-17;/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyDHMYJCWMXFKHHQ-RCPFAERMSA-N
MW356.85 g/mol
LogP3.47
Rot. Bonds2

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

(3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13222972) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13222972
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name(3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-17(2)16(20)15(18-9-5-3-4-6-10-18)13-11-12(19(21)22)7-8-14(13)23-17;/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyDHMYJCWMXFKHHQ-RCPFAERMSA-N
XLogP3.47
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.47
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-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (CID 13222972) is (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCCC2)[C@@H]1O.Cl.
What is the InChIKey of (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is DHMYJCWMXFKHHQ-RCPFAERMSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-17(2)16(20)15(18-9-5-3-4-6-10-18)13-11-12(19(21)22)7-8-14(13)23-17;/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13222972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).