1-bromo-2-(2-chloroethoxy)-3-nitrobenzene

C8H7BrClNO3 — CID 81499939

IUPAC1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1OCCCl
InChIInChI=1S/C8H7BrClNO3/c9-6-2-1-3-7(11(12)13)8(6)14-5-4-10/h1-3H,4-5H2
InChIKeyPNZIRZCLRXGLIQ-UHFFFAOYSA-N
MW280.50 g/mol
LogP2.97
Rot. Bonds4

About 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene

1-bromo-2-(2-chloroethoxy)-3-nitrobenzene (PubChem CID 81499939) has the molecular formula C8H7BrClNO3 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
PubChem CID81499939
Molecular FormulaC8H7BrClNO3
Molecular Weight280.50 g/mol
Exact Mass278.93
IUPAC Name1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1OCCCl
InChIInChI=1S/C8H7BrClNO3/c9-6-2-1-3-7(11(12)13)8(6)14-5-4-10/h1-3H,4-5H2
InChIKeyPNZIRZCLRXGLIQ-UHFFFAOYSA-N
XLogP2.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
CID 81499823
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
2-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene?
The IUPAC name of 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene (CID 81499939) is 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene is O=[N+]([O-])c1cccc(Br)c1OCCCl.
What is the InChIKey of 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene?
The InChIKey is PNZIRZCLRXGLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO3/c9-6-2-1-3-7(11(12)13)8(6)14-5-4-10/h1-3H,4-5H2.
What are the key properties of 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene?
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene has a molecular weight of 280.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-chloroethoxy)-3-nitrobenzene is sourced from PubChem (CID 81499939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).