5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde

C13H11NO5 — CID 843215

IUPAC5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde
SMILESCc1cc(OCc2ccc(C=O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5/c1-9-6-10(4-5-13(9)14(16)17)18-8-12-3-2-11(7-15)19-12/h2-7H,8H2,1H3
InChIKeyMYDAKBBQNODKHF-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.89
Rot. Bonds5

About 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde

5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde (PubChem CID 843215) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde
PubChem CID843215
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde
SMILESCc1cc(OCc2ccc(C=O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5/c1-9-6-10(4-5-13(9)14(16)17)18-8-12-3-2-11(7-15)19-12/h2-7H,8H2,1H3
InChIKeyMYDAKBBQNODKHF-UHFFFAOYSA-N
XLogP2.89
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(4-methoxy-3-nitrophenoxy)methyl]furan-2-carbaldehyde
CID 103201880
3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine
CID 170878699
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557303
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559056
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
5-[(3-methoxyphenoxy)methyl]furan-2-carbaldehyde
CID 97035067
5-(5-ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 169332012
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde (CID 843215) is 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde is Cc1cc(OCc2ccc(C=O)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde?
The InChIKey is MYDAKBBQNODKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-9-6-10(4-5-13(9)14(16)17)18-8-12-3-2-11(7-15)19-12/h2-7H,8H2,1H3.
What are the key properties of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde?
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde has a molecular weight of 261.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 843215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).