4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

C18H15NO4 — CID 44586994

IUPAC4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCc1ccc(C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)o1
InChIInChI=1S/C18H15NO4/c1-12-2-9-18(23-12)14-3-4-15(11-20)17(10-14)13-5-7-16(8-6-13)19(21)22/h2-9,11,17H,10H2,1H3
InChIKeyCSISJBMSNFDIAO-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.19
Rot. Bonds4

About 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 44586994) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID44586994
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCc1ccc(C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)o1
InChIInChI=1S/C18H15NO4/c1-12-2-9-18(23-12)14-3-4-15(11-20)17(10-14)13-5-7-16(8-6-13)19(21)22/h2-9,11,17H,10H2,1H3
InChIKeyCSISJBMSNFDIAO-UHFFFAOYSA-N
XLogP4.19
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-Nitrophenyl)furfural
CID 612417
1-(2-Furyl)-3-(3-nitrophenyl)-2-propen-1-one
CID 5760302
4-(4-Nitrobenzyloxy)benzaldehyde
CID 735836
5-(4-Nitrophenyl)-2-furaldehyde
CID 81567
4-Methoxy-4'-nitrobenzophenone
CID 347772
2,5-Bis-(4-nitro-phenyl)-furan
CID 2818433
4-[(4-Amino-3,5-dimethylphenyl)(2-furyl)methyl]-2,6-dimethylaniline
CID 2841012
4-(3-Furanyl)benzenamine
CID 44420988
5-(2-Nitrophenyl)-2-furaldehyde
CID 673649
5-(4-Nitrophenyl)furfuryl alcohol
CID 688256
2-((4-Nitrobenzyl)oxy)benzaldehyde
CID 720715
1-(Furan-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5731382

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 44586994) is 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is Cc1ccc(C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)o1.
What is the InChIKey of 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is CSISJBMSNFDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12-2-9-18(23-12)14-3-4-15(11-20)17(10-14)13-5-7-16(8-6-13)19(21)22/h2-9,11,17H,10H2,1H3.
What are the key properties of 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 309.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylfuran-2-yl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 44586994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).