2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine

C14H13BrN2O3 — CID 103184386

IUPAC2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(COc2cccc(Br)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-7-16-13(10(2)14(9)17(18)19)8-20-12-5-3-4-11(15)6-12/h3-7H,8H2,1-2H3
InChIKeyCLQODMQZEJFLMF-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.95
Rot. Bonds4

About 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine

2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine (PubChem CID 103184386) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
PubChem CID103184386
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(COc2cccc(Br)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-7-16-13(10(2)14(9)17(18)19)8-20-12-5-3-4-11(15)6-12/h3-7H,8H2,1-2H3
InChIKeyCLQODMQZEJFLMF-UHFFFAOYSA-N
XLogP3.95
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.95
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-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
CID 103185981
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
CID 103186070
3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
CID 103184421
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184407
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
CID 103182088
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185591
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103479048
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
The IUPAC name of 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine (CID 103184386) is 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine.
What is the SMILES notation for 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
The canonical SMILES for 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine is Cc1cnc(COc2cccc(Br)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
The InChIKey is CLQODMQZEJFLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-7-16-13(10(2)14(9)17(18)19)8-20-12-5-3-4-11(15)6-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine?
2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine has a molecular weight of 337.17 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine is sourced from PubChem (CID 103184386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).