6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

C17H13NO3S — CID 24858818

IUPAC6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(c2cccs2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO3S/c19-11-14-4-3-13(17-2-1-9-22-17)10-16(14)12-5-7-15(8-6-12)18(20)21/h1-9,11,16H,10H2
InChIKeyXBEKUSQFXRHVNV-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.35
Rot. Bonds4

About 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858818) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858818
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(c2cccs2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO3S/c19-11-14-4-3-13(17-2-1-9-22-17)10-16(14)12-5-7-15(8-6-12)18(20)21/h1-9,11,16H,10H2
InChIKeyXBEKUSQFXRHVNV-UHFFFAOYSA-N
XLogP4.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.35
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

6-(4-nitrophenyl)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859119
6-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859406
4-(4-methylpent-3-enyl)-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858821
2-(4-nitrophenyl)thiophene
CID 609512
4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 94036572
(4S,7S)-4-(4-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413045
(5S,10bS)-9-bromo-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130683
(5R,10bS)-9-chloro-5-(4-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900983
1-(4-nitrophenyl)-4-thiophen-2-ylazetidin-2-one
CID 15496312
2-(4-nitrophenyl)sulfanylthiophene
CID 51063980
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (CID 24858818) is 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(c2cccs2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is XBEKUSQFXRHVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-11-14-4-3-13(17-2-1-9-22-17)10-16(14)12-5-7-15(8-6-12)18(20)21/h1-9,11,16H,10H2.
What are the key properties of 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 311.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).