2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile

C13H7BrClN3O3 — CID 107059109

IUPAC2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1nccc(C#N)c1Cl
InChIInChI=1S/C13H7BrClN3O3/c1-7-4-9(14)5-10(18(19)20)12(7)21-13-11(15)8(6-16)2-3-17-13/h2-5H,1H3
InChIKeyKKYQNQMYCUJVHC-UHFFFAOYSA-N
MW368.57 g/mol
LogP4.38
Rot. Bonds3

About 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile

2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile (PubChem CID 107059109) has the molecular formula C13H7BrClN3O3 and a molecular weight of 368.57 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
PubChem CID107059109
Molecular FormulaC13H7BrClN3O3
Molecular Weight368.57 g/mol
Exact Mass366.94
IUPAC Name2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1nccc(C#N)c1Cl
InChIInChI=1S/C13H7BrClN3O3/c1-7-4-9(14)5-10(18(19)20)12(7)21-13-11(15)8(6-16)2-3-17-13/h2-5H,1H3
InChIKeyKKYQNQMYCUJVHC-UHFFFAOYSA-N
XLogP4.38
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
CID 114287981
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 80878479
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 79843012
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
2-(3-bromophenoxy)-3-chloropyridine-4-carbonitrile
CID 107058844
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile?
The IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile (CID 107059109) is 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1nccc(C#N)c1Cl.
What is the InChIKey of 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile?
The InChIKey is KKYQNQMYCUJVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClN3O3/c1-7-4-9(14)5-10(18(19)20)12(7)21-13-11(15)8(6-16)2-3-17-13/h2-5H,1H3.
What are the key properties of 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile?
2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile has a molecular weight of 368.57 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile is sourced from PubChem (CID 107059109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).