3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one

C12H15N3O4 — CID 171981404

IUPAC3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
SMILESCCN(CC)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15N3O4/c1-3-13(4-2)8-14-10-6-5-9(15(17)18)7-11(10)19-12(14)16/h5-7H,3-4,8H2,1-2H3
InChIKeyJDCJXQRJVKCRST-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.80
Rot. Bonds5

About 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one

3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one (PubChem CID 171981404) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
PubChem CID171981404
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
SMILESCCN(CC)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15N3O4/c1-3-13(4-2)8-14-10-6-5-9(15(17)18)7-11(10)19-12(14)16/h5-7H,3-4,8H2,1-2H3
InChIKeyJDCJXQRJVKCRST-UHFFFAOYSA-N
XLogP1.80
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55836938
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78796793
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9404142
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one (CID 171981404) is 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one is CCN(CC)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is JDCJXQRJVKCRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-13(4-2)8-14-10-6-5-9(15(17)18)7-11(10)19-12(14)16/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one?
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 265.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 171981404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).