3-nitro-4-(octylamino)benzaldehyde

C15H22N2O3 — CID 83108802

IUPAC3-nitro-4-(octylamino)benzaldehyde
SMILESCCCCCCCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-10-16-14-9-8-13(12-18)11-15(14)17(19)20/h8-9,11-12,16H,2-7,10H2,1H3
InChIKeyPUNBXDSWDUFUPZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.18
Rot. Bonds10

About 3-nitro-4-(octylamino)benzaldehyde

3-nitro-4-(octylamino)benzaldehyde (PubChem CID 83108802) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-nitro-4-(octylamino)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(octylamino)benzaldehyde
PubChem CID83108802
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-nitro-4-(octylamino)benzaldehyde
SMILESCCCCCCCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-10-16-14-9-8-13(12-18)11-15(14)17(19)20/h8-9,11-12,16H,2-7,10H2,1H3
InChIKeyPUNBXDSWDUFUPZ-UHFFFAOYSA-N
XLogP4.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
3-nitro-4-(octadecylamino)benzenesulfonyl chloride
CID 4155410
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(octylamino)benzaldehyde?
The IUPAC name of 3-nitro-4-(octylamino)benzaldehyde (CID 83108802) is 3-nitro-4-(octylamino)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(octylamino)benzaldehyde?
The canonical SMILES for 3-nitro-4-(octylamino)benzaldehyde is CCCCCCCCNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(octylamino)benzaldehyde?
The InChIKey is PUNBXDSWDUFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-10-16-14-9-8-13(12-18)11-15(14)17(19)20/h8-9,11-12,16H,2-7,10H2,1H3.
What are the key properties of 3-nitro-4-(octylamino)benzaldehyde?
3-nitro-4-(octylamino)benzaldehyde has a molecular weight of 278.35 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(octylamino)benzaldehyde is sourced from PubChem (CID 83108802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).