2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene

C15H13BrClNO3 — CID 65016067

IUPAC2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(OCC(CBr)c2ccccc2)c1
InChIInChI=1S/C15H13BrClNO3/c16-9-12(11-4-2-1-3-5-11)10-21-15-8-13(18(19)20)6-7-14(15)17/h1-8,12H,9-10H2
InChIKeyCGOWDRRARXDHGO-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.81
Rot. Bonds6

About 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene

2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene (PubChem CID 65016067) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene
PubChem CID65016067
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(OCC(CBr)c2ccccc2)c1
InChIInChI=1S/C15H13BrClNO3/c16-9-12(11-4-2-1-3-5-11)10-21-15-8-13(18(19)20)6-7-14(15)17/h1-8,12H,9-10H2
InChIKeyCGOWDRRARXDHGO-UHFFFAOYSA-N
XLogP4.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.81
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

3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
CID 103013220
3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
CID 65015898
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
2-bromo-1-(3-bromo-2-phenylpropoxy)-4-fluorobenzene
CID 65015891
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
potassium (2-chloro-5-nitrophenyl) sulfite
CID 175273368
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene?
The IUPAC name of 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene (CID 65016067) is 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene?
The canonical SMILES for 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(OCC(CBr)c2ccccc2)c1.
What is the InChIKey of 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene?
The InChIKey is CGOWDRRARXDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c16-9-12(11-4-2-1-3-5-11)10-21-15-8-13(18(19)20)6-7-14(15)17/h1-8,12H,9-10H2.
What are the key properties of 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene?
2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene has a molecular weight of 370.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene is sourced from PubChem (CID 65016067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).