2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol

C16H14N4O6 — CID 173446234

IUPAC2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
SMILESNC(=Cc1cccc([N+](=O)[O-])c1O)C(N)=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14N4O6/c17-11(7-9-3-1-5-13(15(9)21)19(23)24)12(18)8-10-4-2-6-14(16(10)22)20(25)26/h1-8,21-22H,17-18H2
InChIKeySWPOBUJLGQIGAV-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.21
Rot. Bonds5

About 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol

2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol (PubChem CID 173446234) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
PubChem CID173446234
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Name2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
SMILESNC(=Cc1cccc([N+](=O)[O-])c1O)C(N)=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14N4O6/c17-11(7-9-3-1-5-13(15(9)21)19(23)24)12(18)8-10-4-2-6-14(16(10)22)20(25)26/h1-8,21-22H,17-18H2
InChIKeySWPOBUJLGQIGAV-UHFFFAOYSA-N
XLogP2.21
TPSA178.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
(5Z)-2-amino-5-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 6260214
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3475304

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol?
The IUPAC name of 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol (CID 173446234) is 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol.
What is the SMILES notation for 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol?
The canonical SMILES for 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol is NC(=Cc1cccc([N+](=O)[O-])c1O)C(N)=Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol?
The InChIKey is SWPOBUJLGQIGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c17-11(7-9-3-1-5-13(15(9)21)19(23)24)12(18)8-10-4-2-6-14(16(10)22)20(25)26/h1-8,21-22H,17-18H2.
What are the key properties of 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol?
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol has a molecular weight of 358.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol is sourced from PubChem (CID 173446234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).