3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one

C10H5Br2ClN4O5 — CID 159090642

IUPAC3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one
SMILESO=[N+]([O-])c1cncc(Br)c1Cl.O=c1c(Br)c[nH]cc1[N+](=O)[O-]
InChIInChI=1S/C5H2BrClN2O2.C5H3BrN2O3/c6-3-1-8-2-4(5(3)7)9(10)11;6-3-1-7-2-4(5(3)9)8(10)11/h1-2H;1-2H,(H,7,9)
InChIKeyKCACEOMHBQRQMN-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.45
Rot. Bonds2

About 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one

3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one (PubChem CID 159090642) has the molecular formula C10H5Br2ClN4O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one
PubChem CID159090642
Molecular FormulaC10H5Br2ClN4O5
Molecular Weight456.43 g/mol
Exact Mass453.83
IUPAC Name3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one
SMILESO=[N+]([O-])c1cncc(Br)c1Cl.O=c1c(Br)c[nH]cc1[N+](=O)[O-]
InChIInChI=1S/C5H2BrClN2O2.C5H3BrN2O3/c6-3-1-8-2-4(5(3)7)9(10)11;6-3-1-7-2-4(5(3)9)8(10)11/h1-2H;1-2H,(H,7,9)
InChIKeyKCACEOMHBQRQMN-UHFFFAOYSA-N
XLogP3.45
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one 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-bromo-5-nitro-4-pyrazol-1-ylpyridine
CID 103519846
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
3-(3,5-dichlorophenyl)-5-nitro-1H-pyridin-4-one
CID 133092901
2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
CID 68655260
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
5,8-dibromo-4-chloro-3-nitroquinoline
CID 102614186
4-bromo-5-nitropyridin-3-amine
CID 130705399
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680
2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
CID 103519510
[4-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]phenyl]methanol
CID 103519517
2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 104629629
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one?
The IUPAC name of 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one (CID 159090642) is 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one is O=[N+]([O-])c1cncc(Br)c1Cl.O=c1c(Br)c[nH]cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one?
The InChIKey is KCACEOMHBQRQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrClN2O2.C5H3BrN2O3/c6-3-1-8-2-4(5(3)7)9(10)11;6-3-1-7-2-4(5(3)9)8(10)11/h1-2H;1-2H,(H,7,9).
What are the key properties of 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one?
3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one has a molecular weight of 456.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-5-nitropyridine;3-bromo-5-nitro-1H-pyridin-4-one is sourced from PubChem (CID 159090642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).