CID 88880986

C11H7BN2O3 — CID 88880986

IUPAC—
SMILES[B]n1c(C(=O)O)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C11H7BN2O3/c1-17-6-2-3-7-8(5-13)10(11(15)16)14(12)9(7)4-6/h2-4H,1H3,(H,15,16)
InChIKeyDONORKZCQARGBH-UHFFFAOYSA-N
MW226.00 g/mol
LogP1.15
Rot. Bonds2

About CID 88880986

CID 88880986 (PubChem CID 88880986) has the molecular formula C11H7BN2O3 and a molecular weight of 226.00 g/mol.

Molecular Properties

Compound NameCID 88880986
PubChem CID88880986
Molecular FormulaC11H7BN2O3
Molecular Weight226.00 g/mol
Exact Mass226.05
IUPAC Name—
SMILES[B]n1c(C(=O)O)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C11H7BN2O3/c1-17-6-2-3-7-8(5-13)10(11(15)16)14(12)9(7)4-6/h2-4H,1H3,(H,15,16)
InChIKeyDONORKZCQARGBH-UHFFFAOYSA-N
XLogP1.15
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.00
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 84632711
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
2-amino-1-ethyl-6-methoxyindole-3-carbonitrile
CID 90970598
1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile
CID 134938394
2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
CID 143511248
7-methoxy-9-methylcarbazole-2-carbonitrile
CID 10847401
N-(3-cyano-6-methoxy-1-methylindol-2-yl)-3-methylbenzamide;ethane
CID 143184231
1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile
CID 59273502
7-methoxy-1-methyl-4-oxoquinoline-2-carboxylic acid
CID 82243051
3-fluoro-5-methoxy-1-methylindole-2-carboxylic acid
CID 83853725
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 42748058
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494

Frequently Asked Questions

What is the IUPAC name of CID 88880986?
The IUPAC name of CID 88880986 (CID 88880986) is not available.
What is the SMILES notation for CID 88880986?
The canonical SMILES for CID 88880986 is [B]n1c(C(=O)O)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of CID 88880986?
The InChIKey is DONORKZCQARGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BN2O3/c1-17-6-2-3-7-8(5-13)10(11(15)16)14(12)9(7)4-6/h2-4H,1H3,(H,15,16).
What are the key properties of CID 88880986?
CID 88880986 has a molecular weight of 226.00 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88880986 is sourced from PubChem (CID 88880986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).