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

C9H8N4O4 — CID 89125533

IUPAC1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
SMILESCC(=O)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H8N4O4/c1-5(14)4-10-6-2-3-7(13(15)16)9-8(6)11-17-12-9/h2-3,10H,4H2,1H3
InChIKeySUSPLJQVAOCSES-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.13
Rot. Bonds4

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

1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one (PubChem CID 89125533) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one.

Molecular Properties

Compound Name1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
PubChem CID89125533
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
SMILESCC(=O)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H8N4O4/c1-5(14)4-10-6-2-3-7(13(15)16)9-8(6)11-17-12-9/h2-3,10H,4H2,1H3
InChIKeySUSPLJQVAOCSES-UHFFFAOYSA-N
XLogP1.13
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
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
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
CID 90795429

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one?
The IUPAC name of 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one (CID 89125533) is 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one.
What is the SMILES notation for 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one?
The canonical SMILES for 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one is CC(=O)CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one?
The InChIKey is SUSPLJQVAOCSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-5(14)4-10-6-2-3-7(13(15)16)9-8(6)11-17-12-9/h2-3,10H,4H2,1H3.
What are the key properties of 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one?
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one has a molecular weight of 236.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one is sourced from PubChem (CID 89125533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).