2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine

C17H18N2O3 — CID 19895665

IUPAC2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
SMILESCc1cccnc1C1CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H18N2O3/c1-11-5-4-8-18-16(11)14-10-17(2,3)22-15-7-6-12(19(20)21)9-13(14)15/h4-9,14H,10H2,1-3H3
InChIKeyREUMVEHPJODCTQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.99
Rot. Bonds2

About 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine

2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine (PubChem CID 19895665) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine.

Molecular Properties

Compound Name2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
PubChem CID19895665
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
SMILESCc1cccnc1C1CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H18N2O3/c1-11-5-4-8-18-16(11)14-10-17(2,3)22-15-7-6-12(19(20)21)9-13(14)15/h4-9,14H,10H2,1-3H3
InChIKeyREUMVEHPJODCTQ-UHFFFAOYSA-N
XLogP3.99
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine?
The IUPAC name of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine (CID 19895665) is 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine.
What is the SMILES notation for 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine?
The canonical SMILES for 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine is Cc1cccnc1C1CC(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine?
The InChIKey is REUMVEHPJODCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-5-4-8-18-16(11)14-10-17(2,3)22-15-7-6-12(19(20)21)9-13(14)15/h4-9,14H,10H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine?
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine has a molecular weight of 298.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine is sourced from PubChem (CID 19895665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).