1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene

C16H15BrClNO3 — CID 90464830

IUPAC1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OC(CCCBr)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15BrClNO3/c17-10-2-5-16(12-6-8-13(18)9-7-12)22-15-4-1-3-14(11-15)19(20)21/h1,3-4,6-9,11,16H,2,5,10H2
InChIKeyOLACZOCQDCQEJG-UHFFFAOYSA-N
MW384.66 g/mol
LogP5.54
Rot. Bonds7

About 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene

1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene (PubChem CID 90464830) has the molecular formula C16H15BrClNO3 and a molecular weight of 384.66 g/mol. Its IUPAC name is 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene.

Molecular Properties

Compound Name1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene
PubChem CID90464830
Molecular FormulaC16H15BrClNO3
Molecular Weight384.66 g/mol
Exact Mass382.99
IUPAC Name1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OC(CCCBr)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15BrClNO3/c17-10-2-5-16(12-6-8-13(18)9-7-12)22-15-4-1-3-14(11-15)19(20)21/h1,3-4,6-9,11,16H,2,5,10H2
InChIKeyOLACZOCQDCQEJG-UHFFFAOYSA-N
XLogP5.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 55.54
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-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine
CID 12874828
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 12874829
1-chloro-2-[4,4,4-trifluoro-1-(3-nitrophenoxy)butyl]benzene
CID 151737507
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
bis(3-nitrophenyl) hexanedioate
CID 139641795
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
(2R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(3-nitrophenoxy)propanamide
CID 92644710
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene?
The IUPAC name of 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene (CID 90464830) is 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene.
What is the SMILES notation for 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene?
The canonical SMILES for 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene is O=[N+]([O-])c1cccc(OC(CCCBr)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene?
The InChIKey is OLACZOCQDCQEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO3/c17-10-2-5-16(12-6-8-13(18)9-7-12)22-15-4-1-3-14(11-15)19(20)21/h1,3-4,6-9,11,16H,2,5,10H2.
What are the key properties of 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene?
1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene has a molecular weight of 384.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene is sourced from PubChem (CID 90464830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).