2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile

C10H7N3O4 — CID 14402878

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
SMILESN#CCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H7N3O4/c11-3-4-12-8-5-7(13(15)16)1-2-9(8)17-6-10(12)14/h1-2,5H,4,6H2
InChIKeyIFVQRNCOIKVVLL-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.84
Rot. Bonds2

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile (PubChem CID 14402878) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
PubChem CID14402878
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
SMILESN#CCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H7N3O4/c11-3-4-12-8-5-7(13(15)16)1-2-9(8)17-6-10(12)14/h1-2,5H,4,6H2
InChIKeyIFVQRNCOIKVVLL-UHFFFAOYSA-N
XLogP0.84
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
CID 58653174
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile (CID 14402878) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile is N#CCN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
The InChIKey is IFVQRNCOIKVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c11-3-4-12-8-5-7(13(15)16)1-2-9(8)17-6-10(12)14/h1-2,5H,4,6H2.
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile has a molecular weight of 233.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile is sourced from PubChem (CID 14402878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).