1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine

C17H13Br2N3O4 — CID 87897015

IUPAC1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine
SMILESO=[N+]([O-])c1cccc(Br)c1.O=[N+]([O-])c1ccccc1Br.c1ccncc1
InChIInChI=1S/2C6H4BrNO2.C5H5N/c7-5-2-1-3-6(4-5)8(9)10;7-5-3-1-2-4-6(5)8(9)10;1-2-4-6-5-3-1/h2*1-4H;1-5H
InChIKeyIPTISQGMVUYPKI-UHFFFAOYSA-N
MW483.12 g/mol
LogP5.80
Rot. Bonds2

About 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine

1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine (PubChem CID 87897015) has the molecular formula C17H13Br2N3O4 and a molecular weight of 483.12 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine
PubChem CID87897015
Molecular FormulaC17H13Br2N3O4
Molecular Weight483.12 g/mol
Exact Mass480.93
IUPAC Name1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine
SMILESO=[N+]([O-])c1cccc(Br)c1.O=[N+]([O-])c1ccccc1Br.c1ccncc1
InChIInChI=1S/2C6H4BrNO2.C5H5N/c7-5-2-1-3-6(4-5)8(9)10;7-5-3-1-2-4-6(5)8(9)10;1-2-4-6-5-3-1/h2*1-4H;1-5H
InChIKeyIPTISQGMVUYPKI-UHFFFAOYSA-N
XLogP5.80
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.12
LogP ≤ 55.80
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'}

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Related Compounds

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CID 159421870
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nitric acid;4-(3-nitrophenyl)pyridine
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CID 102320563
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
1,1'-biphenyl;1,3-dinitrobenzene
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iron(3+);nitrobenzene;trichloride
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CID 12623202

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine?
The IUPAC name of 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine (CID 87897015) is 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine.
What is the SMILES notation for 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine?
The canonical SMILES for 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine is O=[N+]([O-])c1cccc(Br)c1.O=[N+]([O-])c1ccccc1Br.c1ccncc1.
What is the InChIKey of 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine?
The InChIKey is IPTISQGMVUYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4BrNO2.C5H5N/c7-5-2-1-3-6(4-5)8(9)10;7-5-3-1-2-4-6(5)8(9)10;1-2-4-6-5-3-1/h2*1-4H;1-5H.
What are the key properties of 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine?
1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine has a molecular weight of 483.12 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine is sourced from PubChem (CID 87897015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).