3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one

C10H10IN5O4 — CID 90795429

IUPAC3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
SMILESNC(CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)CI
InChIInChI=1S/C10H10IN5O4/c11-3-8(17)5(12)4-13-6-1-2-7(16(18)19)10-9(6)14-20-15-10/h1-2,5,13H,3-4,12H2
InChIKeyMMYXTPWLAIDJSY-UHFFFAOYSA-N
MW391.13 g/mol
LogP0.87
Rot. Bonds6

About 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one

3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one (PubChem CID 90795429) has the molecular formula C10H10IN5O4 and a molecular weight of 391.13 g/mol. Its IUPAC name is 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one.

Molecular Properties

Compound Name3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
PubChem CID90795429
Molecular FormulaC10H10IN5O4
Molecular Weight391.13 g/mol
Exact Mass390.98
IUPAC Name3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
SMILESNC(CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)CI
InChIInChI=1S/C10H10IN5O4/c11-3-8(17)5(12)4-13-6-1-2-7(16(18)19)10-9(6)14-20-15-10/h1-2,5,13H,3-4,12H2
InChIKeyMMYXTPWLAIDJSY-UHFFFAOYSA-N
XLogP0.87
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal
CID 22253792
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid
CID 155694543
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one?
The IUPAC name of 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one (CID 90795429) is 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one.
What is the SMILES notation for 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one?
The canonical SMILES for 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one is NC(CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)CI.
What is the InChIKey of 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one?
The InChIKey is MMYXTPWLAIDJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5O4/c11-3-8(17)5(12)4-13-6-1-2-7(16(18)19)10-9(6)14-20-15-10/h1-2,5,13H,3-4,12H2.
What are the key properties of 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one?
3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one has a molecular weight of 391.13 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one is sourced from PubChem (CID 90795429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).