4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde

C14H12N4O7 — CID 174977973

IUPAC4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1ON(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O7/c1-24-14-6-9(8-19)2-5-13(14)25-16(15)11-4-3-10(17(20)21)7-12(11)18(22)23/h2-8H,15H2,1H3
InChIKeyKIQFZHRHAFLCRJ-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.00
Rot. Bonds7

About 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde

4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde (PubChem CID 174977973) has the molecular formula C14H12N4O7 and a molecular weight of 348.27 g/mol. Its IUPAC name is 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde
PubChem CID174977973
Molecular FormulaC14H12N4O7
Molecular Weight348.27 g/mol
Exact Mass348.07
IUPAC Name4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1ON(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O7/c1-24-14-6-9(8-19)2-5-13(14)25-16(15)11-4-3-10(17(20)21)7-12(11)18(22)23/h2-8H,15H2,1H3
InChIKeyKIQFZHRHAFLCRJ-UHFFFAOYSA-N
XLogP2.00
TPSA151.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-methoxy-3-nitrobenzaldehyde
CID 700608
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite
CID 58610974
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
CID 24507826
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393

Frequently Asked Questions

What is the IUPAC name of 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde?
The IUPAC name of 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde (CID 174977973) is 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde is COc1cc(C=O)ccc1ON(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde?
The InChIKey is KIQFZHRHAFLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O7/c1-24-14-6-9(8-19)2-5-13(14)25-16(15)11-4-3-10(17(20)21)7-12(11)18(22)23/h2-8H,15H2,1H3.
What are the key properties of 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde?
4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde has a molecular weight of 348.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 174977973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).