CID 169152785

C11H12BN4O2 — CID 169152785

IUPAC—
SMILESN#C[B]C1CCCN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C11H12BN4O2/c13-8-12-9-2-1-5-15(7-9)10-3-4-11(14-6-10)16(17)18/h3-4,6,9H,1-2,5,7H2
InChIKeyIPGPTYSVMHADHG-UHFFFAOYSA-N
MW243.05 g/mol
LogP1.56
Rot. Bonds3

About CID 169152785

CID 169152785 (PubChem CID 169152785) has the molecular formula C11H12BN4O2 and a molecular weight of 243.05 g/mol.

Molecular Properties

Compound NameCID 169152785
PubChem CID169152785
Molecular FormulaC11H12BN4O2
Molecular Weight243.05 g/mol
Exact Mass243.11
IUPAC Name—
SMILESN#C[B]C1CCCN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C11H12BN4O2/c13-8-12-9-2-1-5-15(7-9)10-3-4-11(14-6-10)16(17)18/h3-4,6,9H,1-2,5,7H2
InChIKeyIPGPTYSVMHADHG-UHFFFAOYSA-N
XLogP1.56
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(6-nitro-3-pyridinyl)piperidin-3-ol
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ethane;2-nitro-5-piperidin-1-ylpyridine
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4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 154640970
1-(6-nitro-3-pyridinyl)azetidine-3-carbaldehyde
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5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine
CID 4780110
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47045156
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
CID 162640866
5-(6-nitro-3-pyridinyl)-5-azaspiro[2.4]heptane
CID 118348190
2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]butanenitrile
CID 63343936
(2R)-2-[[4-(6-nitro-3-pyridinyl)piperazin-1-yl]methyl]pentanedinitrile
CID 34528483

Frequently Asked Questions

What is the IUPAC name of CID 169152785?
The IUPAC name of CID 169152785 (CID 169152785) is not available.
What is the SMILES notation for CID 169152785?
The canonical SMILES for CID 169152785 is N#C[B]C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of CID 169152785?
The InChIKey is IPGPTYSVMHADHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN4O2/c13-8-12-9-2-1-5-15(7-9)10-3-4-11(14-6-10)16(17)18/h3-4,6,9H,1-2,5,7H2.
What are the key properties of CID 169152785?
CID 169152785 has a molecular weight of 243.05 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169152785 is sourced from PubChem (CID 169152785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).