1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine

C10H13N5O3 — CID 55228961

IUPAC1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
SMILESCCC(N)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H13N5O3/c1-2-6(11)5-12-7-3-4-8(15(16)17)10-9(7)13-18-14-10/h3-4,6,12H,2,5,11H2,1H3
InChIKeyXXROOISZXAOOMI-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.28
Rot. Bonds5

About 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine

1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine (PubChem CID 55228961) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
PubChem CID55228961
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
SMILESCCC(N)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H13N5O3/c1-2-6(11)5-12-7-3-4-8(15(16)17)10-9(7)13-18-14-10/h3-4,6,12H,2,5,11H2,1H3
InChIKeyXXROOISZXAOOMI-UHFFFAOYSA-N
XLogP1.28
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-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-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
CID 90795429
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-[(1-ethylcyclopropyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736824
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine?
The IUPAC name of 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine (CID 55228961) is 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine is CCC(N)CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine?
The InChIKey is XXROOISZXAOOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-2-6(11)5-12-7-3-4-8(15(16)17)10-9(7)13-18-14-10/h3-4,6,12H,2,5,11H2,1H3.
What are the key properties of 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine?
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine has a molecular weight of 251.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine is sourced from PubChem (CID 55228961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).