2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide

C14H17N3O5 — CID 78794436

IUPAC2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
SMILESCCCCCNC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H17N3O5/c1-2-3-4-7-15-13(18)9-16-11-6-5-10(17(20)21)8-12(11)22-14(16)19/h5-6,8H,2-4,7,9H2,1H3,(H,15,18)
InChIKeyVGCBKRPECSMKEA-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.81
Rot. Bonds7

About 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide

2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide (PubChem CID 78794436) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide.

Molecular Properties

Compound Name2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
PubChem CID78794436
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
SMILESCCCCCNC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H17N3O5/c1-2-3-4-7-15-13(18)9-16-11-6-5-10(17(20)21)8-12(11)22-14(16)19/h5-6,8H,2-4,7,9H2,1H3,(H,15,18)
InChIKeyVGCBKRPECSMKEA-UHFFFAOYSA-N
XLogP1.81
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 78795081
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9404142
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78796793
N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide?
The IUPAC name of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide (CID 78794436) is 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide.
What is the SMILES notation for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide?
The canonical SMILES for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide is CCCCCNC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide?
The InChIKey is VGCBKRPECSMKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-2-3-4-7-15-13(18)9-16-11-6-5-10(17(20)21)8-12(11)22-14(16)19/h5-6,8H,2-4,7,9H2,1H3,(H,15,18).
What are the key properties of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide?
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide has a molecular weight of 307.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide is sourced from PubChem (CID 78794436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).