3-nitro-4-(pentan-3-ylamino)benzaldehyde

C12H16N2O3 — CID 78907021

IUPAC3-nitro-4-(pentan-3-ylamino)benzaldehyde
SMILESCCC(CC)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-10(4-2)13-11-6-5-9(8-15)7-12(11)14(16)17/h5-8,10,13H,3-4H2,1-2H3
InChIKeyRPIFTGKKGFHZGK-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.01
Rot. Bonds6

About 3-nitro-4-(pentan-3-ylamino)benzaldehyde

3-nitro-4-(pentan-3-ylamino)benzaldehyde (PubChem CID 78907021) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-nitro-4-(pentan-3-ylamino)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(pentan-3-ylamino)benzaldehyde
PubChem CID78907021
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-nitro-4-(pentan-3-ylamino)benzaldehyde
SMILESCCC(CC)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-10(4-2)13-11-6-5-9(8-15)7-12(11)14(16)17/h5-8,10,13H,3-4H2,1-2H3
InChIKeyRPIFTGKKGFHZGK-UHFFFAOYSA-N
XLogP3.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
CID 83120378
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pentan-3-ylamino)benzaldehyde?
The IUPAC name of 3-nitro-4-(pentan-3-ylamino)benzaldehyde (CID 78907021) is 3-nitro-4-(pentan-3-ylamino)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(pentan-3-ylamino)benzaldehyde?
The canonical SMILES for 3-nitro-4-(pentan-3-ylamino)benzaldehyde is CCC(CC)Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(pentan-3-ylamino)benzaldehyde?
The InChIKey is RPIFTGKKGFHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-10(4-2)13-11-6-5-9(8-15)7-12(11)14(16)17/h5-8,10,13H,3-4H2,1-2H3.
What are the key properties of 3-nitro-4-(pentan-3-ylamino)benzaldehyde?
3-nitro-4-(pentan-3-ylamino)benzaldehyde has a molecular weight of 236.27 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pentan-3-ylamino)benzaldehyde is sourced from PubChem (CID 78907021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).