3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one

C27H33BrN6O10 — CID 161176072

IUPAC3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one
SMILESBrC1CCOC1.Nc1cccn(C2CCCO2)c1=O.O=c1[nH]cccc1[N+](=O)[O-].O=c1c([N+](=O)[O-])cccn1C1CCCO1
InChIInChI=1S/C9H10N2O4.C9H12N2O2.C5H4N2O3.C4H7BrO/c12-9-7(11(13)14)3-1-5-10(9)8-4-2-6-15-8;10-7-3-1-5-11(9(7)12)8-4-2-6-13-8;8-5-4(7(9)10)2-1-3-6-5;5-4-1-2-6-3-4/h1,3,5,8H,2,4,6H2;1,3,5,8H,2,4,6,10H2;1-3H,(H,6,8);4H,1-3H2
InChIKeyURVFIFQEIRPHQB-UHFFFAOYSA-N
MW681.50 g/mol
LogP3.26
Rot. Bonds4

About 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one

3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one (PubChem CID 161176072) has the molecular formula C27H33BrN6O10 and a molecular weight of 681.50 g/mol. Its IUPAC name is 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one
PubChem CID161176072
Molecular FormulaC27H33BrN6O10
Molecular Weight681.50 g/mol
Exact Mass680.14
IUPAC Name3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one
SMILESBrC1CCOC1.Nc1cccn(C2CCCO2)c1=O.O=c1[nH]cccc1[N+](=O)[O-].O=c1c([N+](=O)[O-])cccn1C1CCCO1
InChIInChI=1S/C9H10N2O4.C9H12N2O2.C5H4N2O3.C4H7BrO/c12-9-7(11(13)14)3-1-5-10(9)8-4-2-6-15-8;10-7-3-1-5-11(9(7)12)8-4-2-6-13-8;8-5-4(7(9)10)2-1-3-6-5;5-4-1-2-6-3-4/h1,3,5,8H,2,4,6H2;1,3,5,8H,2,4,6,10H2;1-3H,(H,6,8);4H,1-3H2
InChIKeyURVFIFQEIRPHQB-UHFFFAOYSA-N
XLogP3.26
TPSA216.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one?
The IUPAC name of 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one (CID 161176072) is 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one is BrC1CCOC1.Nc1cccn(C2CCCO2)c1=O.O=c1[nH]cccc1[N+](=O)[O-].O=c1c([N+](=O)[O-])cccn1C1CCCO1.
What is the InChIKey of 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one?
The InChIKey is URVFIFQEIRPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.C9H12N2O2.C5H4N2O3.C4H7BrO/c12-9-7(11(13)14)3-1-5-10(9)8-4-2-6-15-8;10-7-3-1-5-11(9(7)12)8-4-2-6-13-8;8-5-4(7(9)10)2-1-3-6-5;5-4-1-2-6-3-4/h1,3,5,8H,2,4,6H2;1,3,5,8H,2,4,6,10H2;1-3H,(H,6,8);4H,1-3H2.
What are the key properties of 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one?
3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one has a molecular weight of 681.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(oxolan-2-yl)pyridin-2-one;3-bromooxolane;3-nitro-1-(oxolan-2-yl)pyridin-2-one;3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 161176072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).