4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde

C14H14N2O3S — CID 83105125

IUPAC4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
SMILESCc1ccc(C(C)Nc2ccc(C=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H14N2O3S/c1-9-3-6-14(20-9)10(2)15-12-5-4-11(8-17)7-13(12)16(18)19/h3-8,10,15H,1-2H3
InChIKeyDXPWUZMMQCCLAS-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.95
Rot. Bonds5

About 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde

4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde (PubChem CID 83105125) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
PubChem CID83105125
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
SMILESCc1ccc(C(C)Nc2ccc(C=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H14N2O3S/c1-9-3-6-14(20-9)10(2)15-12-5-4-11(8-17)7-13(12)16(18)19/h3-8,10,15H,1-2H3
InChIKeyDXPWUZMMQCCLAS-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.95
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-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 133360060
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde (CID 83105125) is 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde is Cc1ccc(C(C)Nc2ccc(C=O)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde?
The InChIKey is DXPWUZMMQCCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-3-6-14(20-9)10(2)15-12-5-4-11(8-17)7-13(12)16(18)19/h3-8,10,15H,1-2H3.
What are the key properties of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde?
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde has a molecular weight of 290.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83105125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).