N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine

C14H15N3O3 — CID 106177617

IUPACN-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCC3=CCCC3)oc2c1
InChIInChI=1S/C14H15N3O3/c18-17(19)11-5-6-12-13(9-11)20-14(16-12)15-8-7-10-3-1-2-4-10/h3,5-6,9H,1-2,4,7-8H2,(H,15,16)
InChIKeyIWZWTKRMLKQQAT-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.65
Rot. Bonds5

About N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine

N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 106177617) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID106177617
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCC3=CCCC3)oc2c1
InChIInChI=1S/C14H15N3O3/c18-17(19)11-5-6-12-13(9-11)20-14(16-12)15-8-7-10-3-1-2-4-10/h3,5-6,9H,1-2,4,7-8H2,(H,15,16)
InChIKeyIWZWTKRMLKQQAT-UHFFFAOYSA-N
XLogP3.65
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 79881171
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 107296777
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine (CID 106177617) is N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCC3=CCCC3)oc2c1.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is IWZWTKRMLKQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-17(19)11-5-6-12-13(9-11)20-14(16-12)15-8-7-10-3-1-2-4-10/h3,5-6,9H,1-2,4,7-8H2,(H,15,16).
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 273.29 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106177617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).