4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione

C10H8N2O7 — CID 154809804

IUPAC4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
SMILESNc1ccc(O)cc1[N+](=O)[O-].O=c1c(O)c(O)c1=O
InChIInChI=1S/C6H6N2O3.C4H2O4/c7-5-2-1-4(9)3-6(5)8(10)11;5-1-2(6)4(8)3(1)7/h1-3,9H,7H2;5-6H
InChIKeyBQFYNKMMRRJSCL-UHFFFAOYSA-N
MW268.18 g/mol
LogP-0.42
Rot. Bonds1

About 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione

4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione (PubChem CID 154809804) has the molecular formula C10H8N2O7 and a molecular weight of 268.18 g/mol. Its IUPAC name is 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
PubChem CID154809804
Molecular FormulaC10H8N2O7
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Name4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
SMILESNc1ccc(O)cc1[N+](=O)[O-].O=c1c(O)c(O)c1=O
InChIInChI=1S/C6H6N2O3.C4H2O4/c7-5-2-1-4(9)3-6(5)8(10)11;5-1-2(6)4(8)3(1)7/h1-3,9H,7H2;5-6H
InChIKeyBQFYNKMMRRJSCL-UHFFFAOYSA-N
XLogP-0.42
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

3-amino-4-nitrophenol;ethane
CID 142035460
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
4-hydroxy-2-nitrophenolate
CID 36690956
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
4-methyl-3-nitrophenol
CID 16271
4-amino-3-nitrobenzenethiol
CID 11423822
4-chloro-2-nitroaniline
CID 6979
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
2,4-dinitroaniline;sulfuric acid
CID 174852217

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione (CID 154809804) is 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione is Nc1ccc(O)cc1[N+](=O)[O-].O=c1c(O)c(O)c1=O.
What is the InChIKey of 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione?
The InChIKey is BQFYNKMMRRJSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3.C4H2O4/c7-5-2-1-4(9)3-6(5)8(10)11;5-1-2(6)4(8)3(1)7/h1-3,9H,7H2;5-6H.
What are the key properties of 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione?
4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione has a molecular weight of 268.18 g/mol, XLogP of -0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 154809804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).