4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione

C24H25N5O9 — CID 88800356

IUPAC4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione
SMILESCC(=O)CC(=O)COc1ccccc1N.Nc1ccc(OCOc2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O6.C11H13NO3/c14-10-3-1-8(5-12(10)16(18)19)22-7-23-9-2-4-11(15)13(6-9)17(20)21;1-8(13)6-9(14)7-15-11-5-3-2-4-10(11)12/h1-6H,7,14-15H2;2-5H,6-7,12H2,1H3
InChIKeyMUVBBOMYDYFZEO-UHFFFAOYSA-N
MW527.49 g/mol
LogP3.28
Rot. Bonds11

About 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione

4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione (PubChem CID 88800356) has the molecular formula C24H25N5O9 and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione.

Molecular Properties

Compound Name4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione
PubChem CID88800356
Molecular FormulaC24H25N5O9
Molecular Weight527.49 g/mol
Exact Mass527.17
IUPAC Name4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione
SMILESCC(=O)CC(=O)COc1ccccc1N.Nc1ccc(OCOc2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O6.C11H13NO3/c14-10-3-1-8(5-12(10)16(18)19)22-7-23-9-2-4-11(15)13(6-9)17(20)21;1-8(13)6-9(14)7-15-11-5-3-2-4-10(11)12/h1-6H,7,14-15H2;2-5H,6-7,12H2,1H3
InChIKeyMUVBBOMYDYFZEO-UHFFFAOYSA-N
XLogP3.28
TPSA226.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
CID 88796241
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
CID 69307177
2-(2-aminophenoxy)-N-(3-ethylpentan-3-yl)acetamide
CID 65037879
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
2-(2-acetamidophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7867384
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
tert-butyl 2-(2-amino-3-nitrophenoxy)acetate
CID 86067567

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione?
The IUPAC name of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione (CID 88800356) is 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione.
What is the SMILES notation for 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione?
The canonical SMILES for 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione is CC(=O)CC(=O)COc1ccccc1N.Nc1ccc(OCOc2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione?
The InChIKey is MUVBBOMYDYFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6.C11H13NO3/c14-10-3-1-8(5-12(10)16(18)19)22-7-23-9-2-4-11(15)13(6-9)17(20)21;1-8(13)6-9(14)7-15-11-5-3-2-4-10(11)12/h1-6H,7,14-15H2;2-5H,6-7,12H2,1H3.
What are the key properties of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione?
4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione has a molecular weight of 527.49 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione is sourced from PubChem (CID 88800356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).