N-butyl-6-nitro-1,3-benzoxazol-2-amine

C11H13N3O3 — CID 12711470

IUPACN-butyl-6-nitro-1,3-benzoxazol-2-amine
SMILESCCCCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H13N3O3/c1-2-3-6-12-11-13-9-5-4-8(14(15)16)7-10(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,12,13)
InChIKeyJRHAIGZOZOMIRK-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.95
Rot. Bonds5

About N-butyl-6-nitro-1,3-benzoxazol-2-amine

N-butyl-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 12711470) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-butyl-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-6-nitro-1,3-benzoxazol-2-amine
PubChem CID12711470
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-butyl-6-nitro-1,3-benzoxazol-2-amine
SMILESCCCCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H13N3O3/c1-2-3-6-12-11-13-9-5-4-8(14(15)16)7-10(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,12,13)
InChIKeyJRHAIGZOZOMIRK-UHFFFAOYSA-N
XLogP2.95
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 79881171
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-6-nitro-1,3-benzoxazol-2-amine (CID 12711470) is N-butyl-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-6-nitro-1,3-benzoxazol-2-amine is CCCCNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-butyl-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is JRHAIGZOZOMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-3-6-12-11-13-9-5-4-8(14(15)16)7-10(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,12,13).
What are the key properties of N-butyl-6-nitro-1,3-benzoxazol-2-amine?
N-butyl-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 235.24 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 12711470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).