2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran

C15H9BrClNO3 — CID 79591169

IUPAC2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran
SMILESO=[N+]([O-])c1ccc(C(Cl)c2ccc(Br)c3ccccc23)o1
InChIInChI=1S/C15H9BrClNO3/c16-12-6-5-11(9-3-1-2-4-10(9)12)15(17)13-7-8-14(21-13)18(19)20/h1-8,15H
InChIKeyRXZYZPVCCRXXIZ-UHFFFAOYSA-N
MW366.60 g/mol
LogP5.43
Rot. Bonds3

About 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran

2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran (PubChem CID 79591169) has the molecular formula C15H9BrClNO3 and a molecular weight of 366.60 g/mol. Its IUPAC name is 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran
PubChem CID79591169
Molecular FormulaC15H9BrClNO3
Molecular Weight366.60 g/mol
Exact Mass364.95
IUPAC Name2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran
SMILESO=[N+]([O-])c1ccc(C(Cl)c2ccc(Br)c3ccccc23)o1
InChIInChI=1S/C15H9BrClNO3/c16-12-6-5-11(9-3-1-2-4-10(9)12)15(17)13-7-8-14(21-13)18(19)20/h1-8,15H
InChIKeyRXZYZPVCCRXXIZ-UHFFFAOYSA-N
XLogP5.43
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.60
LogP ≤ 55.43
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

2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61084065
2-[chloro-(4-propan-2-ylphenyl)methyl]-5-nitrofuran
CID 61084466
2-[bromo-(7-bromo-1-benzothiophen-3-yl)methyl]-5-nitrofuran
CID 81129509
1-bromo-4-[chloro-(3,5-dibromophenyl)methyl]naphthalene
CID 107980964
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
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2-[chloro-(5-chlorothiophen-2-yl)methyl]-5-nitrofuran
CID 61084993
2-[chloro-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61086008
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
CID 63430077
(5-nitrofuran-2-yl)-phenylmethanamine
CID 43463910
(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61101709
1-bromo-4-[chloro-(2-fluoro-3-methylphenyl)methyl]naphthalene
CID 81482247
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]naphthalene
CID 107958992

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran?
The IUPAC name of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran (CID 79591169) is 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran.
What is the SMILES notation for 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran?
The canonical SMILES for 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran is O=[N+]([O-])c1ccc(C(Cl)c2ccc(Br)c3ccccc23)o1.
What is the InChIKey of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran?
The InChIKey is RXZYZPVCCRXXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO3/c16-12-6-5-11(9-3-1-2-4-10(9)12)15(17)13-7-8-14(21-13)18(19)20/h1-8,15H.
What are the key properties of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran?
2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran has a molecular weight of 366.60 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran is sourced from PubChem (CID 79591169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).