2-[methyl(propyl)amino]-5-nitrobenzaldehyde

C11H14N2O3 — CID 43271406

IUPAC2-[methyl(propyl)amino]-5-nitrobenzaldehyde
SMILESCCCN(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H14N2O3/c1-3-6-12(2)11-5-4-10(13(15)16)7-9(11)8-14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyVYIYSUIGZUVYTE-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.25
Rot. Bonds5

About 2-[methyl(propyl)amino]-5-nitrobenzaldehyde

2-[methyl(propyl)amino]-5-nitrobenzaldehyde (PubChem CID 43271406) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[methyl(propyl)amino]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[methyl(propyl)amino]-5-nitrobenzaldehyde
PubChem CID43271406
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[methyl(propyl)amino]-5-nitrobenzaldehyde
SMILESCCCN(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H14N2O3/c1-3-6-12(2)11-5-4-10(13(15)16)7-9(11)8-14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyVYIYSUIGZUVYTE-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
CID 61426633
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
CID 143412707
2-decoxy-5-nitrobenzaldehyde
CID 25058968
3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
CID 54997101

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propyl)amino]-5-nitrobenzaldehyde?
The IUPAC name of 2-[methyl(propyl)amino]-5-nitrobenzaldehyde (CID 43271406) is 2-[methyl(propyl)amino]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[methyl(propyl)amino]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[methyl(propyl)amino]-5-nitrobenzaldehyde is CCCN(C)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[methyl(propyl)amino]-5-nitrobenzaldehyde?
The InChIKey is VYIYSUIGZUVYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-6-12(2)11-5-4-10(13(15)16)7-9(11)8-14/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-[methyl(propyl)amino]-5-nitrobenzaldehyde?
2-[methyl(propyl)amino]-5-nitrobenzaldehyde has a molecular weight of 222.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propyl)amino]-5-nitrobenzaldehyde is sourced from PubChem (CID 43271406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).