2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile

C12H12N4O3 — CID 115501253

IUPAC2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCCNC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c13-7-9-6-10(2-3-11(9)16(18)19)15-5-1-4-14-12(17)8-15/h2-3,6H,1,4-5,8H2,(H,14,17)
InChIKeySLSJZDCJLDHOSL-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.79
Rot. Bonds2

About 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile

2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 115501253) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID115501253
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCCNC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c13-7-9-6-10(2-3-11(9)16(18)19)15-5-1-4-14-12(17)8-15/h2-3,6H,1,4-5,8H2,(H,14,17)
InChIKeySLSJZDCJLDHOSL-UHFFFAOYSA-N
XLogP0.79
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile
CID 115501208
2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 103195603
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 65361348
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile (CID 115501253) is 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile is N#Cc1cc(N2CCCNC(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is SLSJZDCJLDHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-7-9-6-10(2-3-11(9)16(18)19)15-5-1-4-14-12(17)8-15/h2-3,6H,1,4-5,8H2,(H,14,17).
What are the key properties of 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile?
2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 260.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 115501253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).