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

C14H10N4O6 — CID 157138792

IUPAC6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one
SMILESNc1ccc2[nH]c(=O)oc2c1.O=c1[nH]c2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C7H4N2O4.C7H6N2O2/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/h1-3H,(H,8,10);1-3H,8H2,(H,9,10)
InChIKeyAJYFCNTVISTEPQ-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.73
Rot. Bonds1

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

6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one (PubChem CID 157138792) has the molecular formula C14H10N4O6 and a molecular weight of 330.26 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one
PubChem CID157138792
Molecular FormulaC14H10N4O6
Molecular Weight330.26 g/mol
Exact Mass330.06
IUPAC Name6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one
SMILESNc1ccc2[nH]c(=O)oc2c1.O=c1[nH]c2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C7H4N2O4.C7H6N2O2/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/h1-3H,(H,8,10);1-3H,8H2,(H,9,10)
InChIKeyAJYFCNTVISTEPQ-UHFFFAOYSA-N
XLogP1.73
TPSA161.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-3H-1,3-benzoxazol-2-one;2-amino-5-nitrophenol;6-nitro-3H-1,3-benzoxazol-2-one
CID 158152767
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
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
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
methanamine;4-nitroaniline
CID 22708932

Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one (CID 157138792) is 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one is 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;6-nitro-3H-1,3-benzoxazol-2-one?
The InChIKey is AJYFCNTVISTEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O4.C7H6N2O2/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/h1-3H,(H,8,10);1-3H,8H2,(H,9,10).
What are the key properties of 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one?
6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one has a molecular weight of 330.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 157138792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).