5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde

C16H16BrNO5 — CID 169332687

IUPAC5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde
SMILESCCCCCOc1cc(-c2ccc(C=O)o2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H16BrNO5/c1-2-3-4-7-22-16-8-12(14(18(20)21)9-13(16)17)15-6-5-11(10-19)23-15/h5-6,8-10H,2-4,7H2,1H3
InChIKeyWHLTXOYFXRBCCF-UHFFFAOYSA-N
MW382.21 g/mol
LogP5.00
Rot. Bonds8

About 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde

5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde (PubChem CID 169332687) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde
PubChem CID169332687
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde
SMILESCCCCCOc1cc(-c2ccc(C=O)o2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H16BrNO5/c1-2-3-4-7-22-16-8-12(14(18(20)21)9-13(16)17)15-6-5-11(10-19)23-15/h5-6,8-10H,2-4,7H2,1H3
InChIKeyWHLTXOYFXRBCCF-UHFFFAOYSA-N
XLogP5.00
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

5-(5-ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 169332012
5-(2-pentoxy-5-phenylphenyl)furan-2-carbaldehyde
CID 169333530
5-(2-bromo-4-fluoro-5-nitrophenyl)furan-2-carbaldehyde
CID 169333305
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
5-(4-pentoxyphenyl)furan-2-carbaldehyde
CID 169333298
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
5-(2,4-dimethoxy-3-methyl-5-nitrophenyl)furan-2-carbaldehyde
CID 169332956
4,5-di(tridecoxy)furan-2-carbaldehyde
CID 177254430
2-decoxy-5-nitrobenzaldehyde
CID 25058968

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde?
The IUPAC name of 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde (CID 169332687) is 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde is CCCCCOc1cc(-c2ccc(C=O)o2)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde?
The InChIKey is WHLTXOYFXRBCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-2-3-4-7-22-16-8-12(14(18(20)21)9-13(16)17)15-6-5-11(10-19)23-15/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde?
5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde has a molecular weight of 382.21 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-nitro-5-pentoxyphenyl)furan-2-carbaldehyde is sourced from PubChem (CID 169332687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).