2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline

C15H16N6O11 — CID 161328299

IUPAC2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline
SMILESCOCCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N.Nc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O6.C6H5N3O5/c1-17-2-3-18-8-5-6(11(13)14)4-7(9(8)10)12(15)16;7-6-4(9(13)14)1-3(8(11)12)2-5(6)10/h4-5H,2-3,10H2,1H3;1-2,10H,7H2
InChIKeyVLBMXNVCTNQNSK-UHFFFAOYSA-N
MW456.32 g/mol
LogP1.90
Rot. Bonds8

About 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline

2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline (PubChem CID 161328299) has the molecular formula C15H16N6O11 and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline.

Molecular Properties

Compound Name2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline
PubChem CID161328299
Molecular FormulaC15H16N6O11
Molecular Weight456.32 g/mol
Exact Mass456.09
IUPAC Name2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline
SMILESCOCCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N.Nc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O6.C6H5N3O5/c1-17-2-3-18-8-5-6(11(13)14)4-7(9(8)10)12(15)16;7-6-4(9(13)14)1-3(8(11)12)2-5(6)10/h4-5H,2-3,10H2,1H3;1-2,10H,7H2
InChIKeyVLBMXNVCTNQNSK-UHFFFAOYSA-N
XLogP1.90
TPSA263.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-nitro-2,6-dipropoxyaniline
CID 54333696
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
3-(2-hydroxyethoxy)-2-methyl-5-nitrophenol
CID 19940167
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
CID 22766335
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
4-iodo-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-nitroaniline
CID 22448889

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline?
The IUPAC name of 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline (CID 161328299) is 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline.
What is the SMILES notation for 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline?
The canonical SMILES for 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline is COCCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N.Nc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline?
The InChIKey is VLBMXNVCTNQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6.C6H5N3O5/c1-17-2-3-18-8-5-6(11(13)14)4-7(9(8)10)12(15)16;7-6-4(9(13)14)1-3(8(11)12)2-5(6)10/h4-5H,2-3,10H2,1H3;1-2,10H,7H2.
What are the key properties of 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline?
2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline has a molecular weight of 456.32 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline is sourced from PubChem (CID 161328299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).