2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran

C15H16ClNO3 — CID 63430077

IUPAC2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
SMILESCCC(C)c1ccc(C(Cl)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H16ClNO3/c1-3-10(2)11-4-6-12(7-5-11)15(16)13-8-9-14(20-13)17(18)19/h4-10,15H,3H2,1-2H3
InChIKeyCNNIBDPGNCNEAO-UHFFFAOYSA-N
MW293.75 g/mol
LogP5.03
Rot. Bonds5

About 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran

2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran (PubChem CID 63430077) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
PubChem CID63430077
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
SMILESCCC(C)c1ccc(C(Cl)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C15H16ClNO3/c1-3-10(2)11-4-6-12(7-5-11)15(16)13-8-9-14(20-13)17(18)19/h4-10,15H,3H2,1-2H3
InChIKeyCNNIBDPGNCNEAO-UHFFFAOYSA-N
XLogP5.03
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.75
LogP ≤ 55.03
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-(4-propan-2-ylphenyl)methyl]-5-nitrofuran
CID 61084466
2-[chloro-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61086008
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077
2-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
CID 61085395
2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61098126
2-[chloro-(5-chlorothiophen-2-yl)methyl]-5-nitrofuran
CID 61084993
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
CID 63430034
1-(4-chlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43782164
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61084065
2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-nitrofuran
CID 79591169
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran?
The IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran (CID 63430077) is 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran is CCC(C)c1ccc(C(Cl)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran?
The InChIKey is CNNIBDPGNCNEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-3-10(2)11-4-6-12(7-5-11)15(16)13-8-9-14(20-13)17(18)19/h4-10,15H,3H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran?
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran has a molecular weight of 293.75 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran is sourced from PubChem (CID 63430077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).