6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one

C20H16N6O9 — CID 158152767

IUPAC6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one
SMILESNc1ccc([N+](=O)[O-])cc1O.Nc1ccc2[nH]c(=O)oc2c1.O=c1[nH]c2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C7H4N2O4.C7H6N2O2.C6H6N2O3/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7;8-4-1-2-5-6(3-4)11-7(10)9-5;7-5-2-1-4(8(10)11)3-6(5)9/h1-3H,(H,8,10);1-3H,8H2,(H,9,10);1-3,9H,7H2
InChIKeyFVHZAQGZJKRAJH-UHFFFAOYSA-N
MW484.38 g/mol
LogP2.62
Rot. Bonds2

About 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one

6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one (PubChem CID 158152767) has the molecular formula C20H16N6O9 and a molecular weight of 484.38 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one
PubChem CID158152767
Molecular FormulaC20H16N6O9
Molecular Weight484.38 g/mol
Exact Mass484.10
IUPAC Name6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one
SMILESNc1ccc([N+](=O)[O-])cc1O.Nc1ccc2[nH]c(=O)oc2c1.O=c1[nH]c2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C7H4N2O4.C7H6N2O2.C6H6N2O3/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7;8-4-1-2-5-6(3-4)11-7(10)9-5;7-5-2-1-4(8(10)11)3-6(5)9/h1-3H,(H,8,10);1-3H,8H2,(H,9,10);1-3,9H,7H2
InChIKeyFVHZAQGZJKRAJH-UHFFFAOYSA-N
XLogP2.62
TPSA250.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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

6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one
CID 157138792
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
6-nitro-9H-carbazol-3-amine
CID 175861785
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
2-amino-5-nitrophenol;4-aminophenol;benzene-1,3-diol;2-nitrobenzene-1,4-diamine
CID 173361961
2-amino-5-nitrophenol;naphthalen-2-ol
CID 23314581
6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine
CID 158966231
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
8-nitrotetracen-2-amine
CID 101022943
2-amino-4-nitrophenol;ethanol
CID 174857010
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517

Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one (CID 158152767) is 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one is Nc1ccc([N+](=O)[O-])cc1O.Nc1ccc2[nH]c(=O)oc2c1.O=c1[nH]c2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one?
The InChIKey is FVHZAQGZJKRAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O4.C7H6N2O2.C6H6N2O3/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7;8-4-1-2-5-6(3-4)11-7(10)9-5;7-5-2-1-4(8(10)11)3-6(5)9/h1-3H,(H,8,10);1-3H,8H2,(H,9,10);1-3,9H,7H2.
What are the key properties of 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one?
6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one has a molecular weight of 484.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 158152767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).