1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine

C11H14N4O3 — CID 79883228

IUPAC1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
SMILESCC(N)CCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H14N4O3/c1-7(12)4-5-13-11-14-9-3-2-8(15(16)17)6-10(9)18-11/h2-3,6-7H,4-5,12H2,1H3,(H,13,14)
InChIKeySVNUSVRKNZXIOK-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.89
Rot. Bonds5

About 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine

1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine (PubChem CID 79883228) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
PubChem CID79883228
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
SMILESCC(N)CCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H14N4O3/c1-7(12)4-5-13-11-14-9-3-2-8(15(16)17)6-10(9)18-11/h2-3,6-7H,4-5,12H2,1H3,(H,13,14)
InChIKeySVNUSVRKNZXIOK-UHFFFAOYSA-N
XLogP1.89
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
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'}

Analyze 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
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
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 82939171
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717
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
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine?
The IUPAC name of 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine (CID 79883228) is 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine is CC(N)CCNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine?
The InChIKey is SVNUSVRKNZXIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(12)4-5-13-11-14-9-3-2-8(15(16)17)6-10(9)18-11/h2-3,6-7H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine?
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine has a molecular weight of 250.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine is sourced from PubChem (CID 79883228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).