6-nitro-1,2-benzoxazole-3-carbonitrile

C8H3N3O3 — CID 12783652

IUPAC6-nitro-1,2-benzoxazole-3-carbonitrile
SMILESN#Cc1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C8H3N3O3/c9-4-7-6-2-1-5(11(12)13)3-8(6)14-10-7/h1-3H
InChIKeyCTXIXGPDLOZYBC-UHFFFAOYSA-N
MW189.13 g/mol
LogP1.61
Rot. Bonds1

About 6-nitro-1,2-benzoxazole-3-carbonitrile

6-nitro-1,2-benzoxazole-3-carbonitrile (PubChem CID 12783652) has the molecular formula C8H3N3O3 and a molecular weight of 189.13 g/mol. Its IUPAC name is 6-nitro-1,2-benzoxazole-3-carbonitrile.

Molecular Properties

Compound Name6-nitro-1,2-benzoxazole-3-carbonitrile
PubChem CID12783652
Molecular FormulaC8H3N3O3
Molecular Weight189.13 g/mol
Exact Mass189.02
IUPAC Name6-nitro-1,2-benzoxazole-3-carbonitrile
SMILESN#Cc1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C8H3N3O3/c9-4-7-6-2-1-5(11(12)13)3-8(6)14-10-7/h1-3H
InChIKeyCTXIXGPDLOZYBC-UHFFFAOYSA-N
XLogP1.61
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-nitro-1,2-benzoxazol-3-yl) carbamate
CID 175184747
3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
CID 12786139
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
2-cyano-4-nitrophenolate
CID 15373227
3,6-dinitroacridine-9-carbonitrile
CID 118429042
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile
CID 11323483
3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
CID 803669
4-[(3-bromo-6-nitro-1-benzofuran-2-yl)methyl]benzonitrile
CID 23302474
2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
CID 15871136
1-ethynyl-7-nitrodibenzofuran
CID 122592287

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,2-benzoxazole-3-carbonitrile?
The IUPAC name of 6-nitro-1,2-benzoxazole-3-carbonitrile (CID 12783652) is 6-nitro-1,2-benzoxazole-3-carbonitrile.
What is the SMILES notation for 6-nitro-1,2-benzoxazole-3-carbonitrile?
The canonical SMILES for 6-nitro-1,2-benzoxazole-3-carbonitrile is N#Cc1noc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-1,2-benzoxazole-3-carbonitrile?
The InChIKey is CTXIXGPDLOZYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N3O3/c9-4-7-6-2-1-5(11(12)13)3-8(6)14-10-7/h1-3H.
What are the key properties of 6-nitro-1,2-benzoxazole-3-carbonitrile?
6-nitro-1,2-benzoxazole-3-carbonitrile has a molecular weight of 189.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,2-benzoxazole-3-carbonitrile is sourced from PubChem (CID 12783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).