CID 155696662

C12H13BN2O2 — CID 155696662

IUPAC—
SMILES[B]c1ccc(/C(C)=C(\C=C\C)[N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H13BN2O2/c1-3-4-12(15(16)17)8(2)10-6-5-9(13)7-11(10)14/h3-7H,14H2,1-2H3/b4-3+,12-8+
InChIKeyUGTPODOXXWHYED-ALUKSYHCSA-N
MW228.06 g/mol
LogP1.65
Rot. Bonds3

About CID 155696662

CID 155696662 (PubChem CID 155696662) has the molecular formula C12H13BN2O2 and a molecular weight of 228.06 g/mol.

Molecular Properties

Compound NameCID 155696662
PubChem CID155696662
Molecular FormulaC12H13BN2O2
Molecular Weight228.06 g/mol
Exact Mass228.11
IUPAC Name—
SMILES[B]c1ccc(/C(C)=C(\C=C\C)[N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H13BN2O2/c1-3-4-12(15(16)17)8(2)10-6-5-9(13)7-11(10)14/h3-7H,14H2,1-2H3/b4-3+,12-8+
InChIKeyUGTPODOXXWHYED-ALUKSYHCSA-N
XLogP1.65
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155696662?
The IUPAC name of CID 155696662 (CID 155696662) is not available.
What is the SMILES notation for CID 155696662?
The canonical SMILES for CID 155696662 is [B]c1ccc(/C(C)=C(\C=C\C)[N+](=O)[O-])c(N)c1.
What is the InChIKey of CID 155696662?
The InChIKey is UGTPODOXXWHYED-ALUKSYHCSA-N. The full InChI is InChI=1S/C12H13BN2O2/c1-3-4-12(15(16)17)8(2)10-6-5-9(13)7-11(10)14/h3-7H,14H2,1-2H3/b4-3+,12-8+.
What are the key properties of CID 155696662?
CID 155696662 has a molecular weight of 228.06 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155696662 is sourced from PubChem (CID 155696662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).