3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde

C13H13N3O3S — CID 83120378

IUPAC3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
SMILESCCC(Nc1ccc(C=O)cc1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C13H13N3O3S/c1-2-10(13-14-5-6-20-13)15-11-4-3-9(8-17)7-12(11)16(18)19/h3-8,10,15H,2H2,1H3
InChIKeySMFRXAGCLCSECO-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.43
Rot. Bonds6

About 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde

3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde (PubChem CID 83120378) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
PubChem CID83120378
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
SMILESCCC(Nc1ccc(C=O)cc1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C13H13N3O3S/c1-2-10(13-14-5-6-20-13)15-11-4-3-9(8-17)7-12(11)16(18)19/h3-8,10,15H,2H2,1H3
InChIKeySMFRXAGCLCSECO-UHFFFAOYSA-N
XLogP3.43
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline
CID 80723931
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79579628
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde?
The IUPAC name of 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde (CID 83120378) is 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde?
The canonical SMILES for 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde is CCC(Nc1ccc(C=O)cc1[N+](=O)[O-])c1nccs1.
What is the InChIKey of 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde?
The InChIKey is SMFRXAGCLCSECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-10(13-14-5-6-20-13)15-11-4-3-9(8-17)7-12(11)16(18)19/h3-8,10,15H,2H2,1H3.
What are the key properties of 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde?
3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde has a molecular weight of 291.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde is sourced from PubChem (CID 83120378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).