5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

C22H27Br2ClN4O10 — CID 167621966

IUPAC5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
SMILESCC1(C)OCC(CO)O1.CC1(C)OCC(COc2ncc(Br)cc2[N+](=O)[O-])O1.O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C11H13BrN2O5.C6H12O3.C5H2BrClN2O2/c1-11(2)18-6-8(19-11)5-17-10-9(14(15)16)3-7(12)4-13-10;1-6(2)8-4-5(3-7)9-6;6-3-1-4(9(10)11)5(7)8-2-3/h3-4,8H,5-6H2,1-2H3;5,7H,3-4H2,1-2H3;1-2H
InChIKeyMOKSWTUXBKIHMA-UHFFFAOYSA-N
MW702.74 g/mol
LogP4.82
Rot. Bonds6

About 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol (PubChem CID 167621966) has the molecular formula C22H27Br2ClN4O10 and a molecular weight of 702.74 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol.

Molecular Properties

Compound Name5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
PubChem CID167621966
Molecular FormulaC22H27Br2ClN4O10
Molecular Weight702.74 g/mol
Exact Mass699.98
IUPAC Name5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
SMILESCC1(C)OCC(CO)O1.CC1(C)OCC(COc2ncc(Br)cc2[N+](=O)[O-])O1.O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C11H13BrN2O5.C6H12O3.C5H2BrClN2O2/c1-11(2)18-6-8(19-11)5-17-10-9(14(15)16)3-7(12)4-13-10;1-6(2)8-4-5(3-7)9-6;6-3-1-4(9(10)11)5(7)8-2-3/h3-4,8H,5-6H2,1-2H3;5,7H,3-4H2,1-2H3;1-2H
InChIKeyMOKSWTUXBKIHMA-UHFFFAOYSA-N
XLogP4.82
TPSA178.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
The IUPAC name of 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol (CID 167621966) is 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol.
What is the SMILES notation for 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
The canonical SMILES for 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol is CC1(C)OCC(CO)O1.CC1(C)OCC(COc2ncc(Br)cc2[N+](=O)[O-])O1.O=[N+]([O-])c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
The InChIKey is MOKSWTUXBKIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5.C6H12O3.C5H2BrClN2O2/c1-11(2)18-6-8(19-11)5-17-10-9(14(15)16)3-7(12)4-13-10;1-6(2)8-4-5(3-7)9-6;6-3-1-4(9(10)11)5(7)8-2-3/h3-4,8H,5-6H2,1-2H3;5,7H,3-4H2,1-2H3;1-2H.
What are the key properties of 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol has a molecular weight of 702.74 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-nitropyridine;5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol is sourced from PubChem (CID 167621966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).