4-(2,4-dinitroanilino)benzaldehyde

C13H9N3O5 — CID 6917279

IUPAC4-(2,4-dinitroanilino)benzaldehyde
SMILESO=Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O5/c17-8-9-1-3-10(4-2-9)14-12-6-5-11(15(18)19)7-13(12)16(20)21/h1-8,14H
InChIKeyUJIAZEUEXVCGBP-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.06
Rot. Bonds5

About 4-(2,4-dinitroanilino)benzaldehyde

4-(2,4-dinitroanilino)benzaldehyde (PubChem CID 6917279) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-(2,4-dinitroanilino)benzaldehyde.

Molecular Properties

Compound Name4-(2,4-dinitroanilino)benzaldehyde
PubChem CID6917279
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name4-(2,4-dinitroanilino)benzaldehyde
SMILESO=Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O5/c17-8-9-1-3-10(4-2-9)14-12-6-5-11(15(18)19)7-13(12)16(20)21/h1-8,14H
InChIKeyUJIAZEUEXVCGBP-UHFFFAOYSA-N
XLogP3.06
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
2-(4-chloroanilino)-5-nitrobenzaldehyde
CID 12858732
N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
CID 3089132
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitroanilino)benzaldehyde?
The IUPAC name of 4-(2,4-dinitroanilino)benzaldehyde (CID 6917279) is 4-(2,4-dinitroanilino)benzaldehyde.
What is the SMILES notation for 4-(2,4-dinitroanilino)benzaldehyde?
The canonical SMILES for 4-(2,4-dinitroanilino)benzaldehyde is O=Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitroanilino)benzaldehyde?
The InChIKey is UJIAZEUEXVCGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-8-9-1-3-10(4-2-9)14-12-6-5-11(15(18)19)7-13(12)16(20)21/h1-8,14H.
What are the key properties of 4-(2,4-dinitroanilino)benzaldehyde?
4-(2,4-dinitroanilino)benzaldehyde has a molecular weight of 287.23 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitroanilino)benzaldehyde is sourced from PubChem (CID 6917279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).