4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde

C14H14N2O3S — CID 83107820

IUPAC4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
SMILESCCc1ccsc1CNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-2-11-5-6-20-14(11)8-15-12-4-3-10(9-17)7-13(12)16(18)19/h3-7,9,15H,2,8H2,1H3
InChIKeyHUTNXGCEPCOCNZ-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.64
Rot. Bonds6

About 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde

4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde (PubChem CID 83107820) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
PubChem CID83107820
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
SMILESCCc1ccsc1CNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c1-2-11-5-6-20-14(11)8-15-12-4-3-10(9-17)7-13(12)16(18)19/h3-7,9,15H,2,8H2,1H3
InChIKeyHUTNXGCEPCOCNZ-UHFFFAOYSA-N
XLogP3.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
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-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
CID 9184277
3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
CID 83120378
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde (CID 83107820) is 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde is CCc1ccsc1CNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde?
The InChIKey is HUTNXGCEPCOCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-11-5-6-20-14(11)8-15-12-4-3-10(9-17)7-13(12)16(18)19/h3-7,9,15H,2,8H2,1H3.
What are the key properties of 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde?
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde has a molecular weight of 290.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83107820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).