2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde

C11H14N2O3 — CID 143412707

IUPAC2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
SMILESCCN(C)c1ccc([N+](=O)[O-])cc1CC=O
InChIInChI=1S/C11H14N2O3/c1-3-12(2)11-5-4-10(13(15)16)8-9(11)6-7-14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyIWZUBRULTVANSQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.79
Rot. Bonds5

About 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde

2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde (PubChem CID 143412707) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
PubChem CID143412707
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
SMILESCCN(C)c1ccc([N+](=O)[O-])cc1CC=O
InChIInChI=1S/C11H14N2O3/c1-3-12(2)11-5-4-10(13(15)16)8-9(11)6-7-14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyIWZUBRULTVANSQ-UHFFFAOYSA-N
XLogP1.79
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N-[2-[formyl(methyl)amino]-4-nitrophenyl]-N-methylformamide
CID 2785508
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
CID 43274743
[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-nitrophenyl]methanol
CID 105415671
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde?
The IUPAC name of 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde (CID 143412707) is 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde?
The canonical SMILES for 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde is CCN(C)c1ccc([N+](=O)[O-])cc1CC=O.
What is the InChIKey of 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde?
The InChIKey is IWZUBRULTVANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-12(2)11-5-4-10(13(15)16)8-9(11)6-7-14/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde?
2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde is sourced from PubChem (CID 143412707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).