4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

C19H21NO3 — CID 24858821

IUPAC4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCCC1=CC=C(C=O)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H21NO3/c1-14(2)4-3-5-15-6-7-17(13-21)19(12-15)16-8-10-18(11-9-16)20(22)23/h4,6-11,13,19H,3,5,12H2,1-2H3
InChIKeyWKUMVHFBFFOGBN-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.88
Rot. Bonds6

About 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858821) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858821
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCCC1=CC=C(C=O)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H21NO3/c1-14(2)4-3-5-15-6-7-17(13-21)19(12-15)16-8-10-18(11-9-16)20(22)23/h4,6-11,13,19H,3,5,12H2,1-2H3
InChIKeyWKUMVHFBFFOGBN-UHFFFAOYSA-N
XLogP4.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

6-(4-nitrophenyl)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859119
6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24858818
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
CID 141454273
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7441180
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-nitroaniline
CID 6383941
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one
CID 10970249
(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
CID 13322670
(3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-nitrophenyl)oxane-2,3-diol
CID 100995947

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24858821) is 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is CC(C)=CCCC1=CC=C(C=O)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is WKUMVHFBFFOGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(2)4-3-5-15-6-7-17(13-21)19(12-15)16-8-10-18(11-9-16)20(22)23/h4,6-11,13,19H,3,5,12H2,1-2H3.
What are the key properties of 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 311.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).