CID 168890257

C9H8BNO — CID 168890257

IUPAC—
SMILES[B]c1c(C)cc(C#N)cc1OC
InChIInChI=1S/C9H8BNO/c1-6-3-7(5-11)4-8(12-2)9(6)10/h3-4H,1-2H3
InChIKeyMDXSAVVCBVEDCP-UHFFFAOYSA-N
MW156.98 g/mol
LogP0.67
Rot. Bonds1

About CID 168890257

CID 168890257 (PubChem CID 168890257) has the molecular formula C9H8BNO and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 168890257
PubChem CID168890257
Molecular FormulaC9H8BNO
Molecular Weight156.98 g/mol
Exact Mass157.07
IUPAC Name—
SMILES[B]c1c(C)cc(C#N)cc1OC
InChIInChI=1S/C9H8BNO/c1-6-3-7(5-11)4-8(12-2)9(6)10/h3-4H,1-2H3
InChIKeyMDXSAVVCBVEDCP-UHFFFAOYSA-N
XLogP0.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
CID 171021005
CID 145410580
CID 145410580
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
CID 171027012
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
3-iodo-4-methoxy-5-methylbenzonitrile
CID 166637933
3-amino-4-fluoro-5-methoxybenzonitrile
CID 131288203
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107

Frequently Asked Questions

What is the IUPAC name of CID 168890257?
The IUPAC name of CID 168890257 (CID 168890257) is not available.
What is the SMILES notation for CID 168890257?
The canonical SMILES for CID 168890257 is [B]c1c(C)cc(C#N)cc1OC.
What is the InChIKey of CID 168890257?
The InChIKey is MDXSAVVCBVEDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO/c1-6-3-7(5-11)4-8(12-2)9(6)10/h3-4H,1-2H3.
What are the key properties of CID 168890257?
CID 168890257 has a molecular weight of 156.98 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168890257 is sourced from PubChem (CID 168890257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).