3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde

C13H12N2O3S — CID 9109260

IUPAC3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
SMILESC[C@@H](Nc1ccc(C=O)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C13H12N2O3S/c1-9(13-3-2-6-19-13)14-11-5-4-10(8-16)7-12(11)15(17)18/h2-9,14H,1H3/t9-/m1/s1
InChIKeyDJQVVXVUVFFGBW-SECBINFHSA-N
MW276.32 g/mol
LogP3.64
Rot. Bonds5

About 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde

3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde (PubChem CID 9109260) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
PubChem CID9109260
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
SMILESC[C@@H](Nc1ccc(C=O)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C13H12N2O3S/c1-9(13-3-2-6-19-13)14-11-5-4-10(8-16)7-12(11)15(17)18/h2-9,14H,1H3/t9-/m1/s1
InChIKeyDJQVVXVUVFFGBW-SECBINFHSA-N
XLogP3.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
CID 9184277
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
5-methoxy-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79034312
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde?
The IUPAC name of 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde (CID 9109260) is 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde?
The canonical SMILES for 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde is C[C@@H](Nc1ccc(C=O)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde?
The InChIKey is DJQVVXVUVFFGBW-SECBINFHSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9(13-3-2-6-19-13)14-11-5-4-10(8-16)7-12(11)15(17)18/h2-9,14H,1H3/t9-/m1/s1.
What are the key properties of 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde?
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde has a molecular weight of 276.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde is sourced from PubChem (CID 9109260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).