2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile

C11H9BrN2O3 — CID 114385822

IUPAC2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile
SMILESN#CC1CCOC1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN2O3/c12-8-1-2-9(10(5-8)14(15)16)11-7(6-13)3-4-17-11/h1-2,5,7,11H,3-4H2
InChIKeyCYNGFOPXBMBEBB-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile

2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile (PubChem CID 114385822) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile
PubChem CID114385822
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile
SMILESN#CC1CCOC1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN2O3/c12-8-1-2-9(10(5-8)14(15)16)11-7(6-13)3-4-17-11/h1-2,5,7,11H,3-4H2
InChIKeyCYNGFOPXBMBEBB-UHFFFAOYSA-N
XLogP2.96
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.96
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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Related Compounds

2-(5-nitrofuran-2-yl)oxolane-3-carbonitrile
CID 79368491
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
CID 103846683
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
4-bromo-1-[(4-bromo-2-nitrophenyl)diselanyl]-2-nitrobenzene
CID 140870774
1-[2-(4-bromo-2-nitrophenyl)cyclopropyl]ethanamine
CID 114385682
2-(4-bromo-2-nitrophenyl)-5-methyl-1,3-thiazolidine
CID 114385721
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile
CID 102375456

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile (CID 114385822) is 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile is N#CC1CCOC1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile?
The InChIKey is CYNGFOPXBMBEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-1-2-9(10(5-8)14(15)16)11-7(6-13)3-4-17-11/h1-2,5,7,11H,3-4H2.
What are the key properties of 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile?
2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile has a molecular weight of 297.11 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile is sourced from PubChem (CID 114385822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).