5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran

C15H14ClNO4 — CID 62325077

IUPAC5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3ccc([N+](=O)[O-])o3)ccc2O1
InChIInChI=1S/C15H14ClNO4/c1-15(2)8-10-7-9(3-4-11(10)21-15)14(16)12-5-6-13(20-12)17(18)19/h3-7,14H,8H2,1-2H3
InChIKeyIGHBUWCAZVVRLV-UHFFFAOYSA-N
MW307.73 g/mol
LogP4.23
Rot. Bonds3

About 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 62325077) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID62325077
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3ccc([N+](=O)[O-])o3)ccc2O1
InChIInChI=1S/C15H14ClNO4/c1-15(2)8-10-7-9(3-4-11(10)21-15)14(16)12-5-6-13(20-12)17(18)19/h3-7,14H,8H2,1-2H3
InChIKeyIGHBUWCAZVVRLV-UHFFFAOYSA-N
XLogP4.23
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-propan-2-ylphenyl)methyl]-5-nitrofuran
CID 61084466
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 79683676
5-[chloro-(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447745
5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447977
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
2-[chloro-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61086008
5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
CID 55061822
5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447348
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
CID 63430077
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447881
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 62325077) is 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)c3ccc([N+](=O)[O-])o3)ccc2O1.
What is the InChIKey of 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is IGHBUWCAZVVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-15(2)8-10-7-9(3-4-11(10)21-15)14(16)12-5-6-13(20-12)17(18)19/h3-7,14H,8H2,1-2H3.
What are the key properties of 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 307.73 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 62325077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).