CID 88913216

C9H8BNO — CID 88913216

IUPAC—
SMILES[B]c1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C9H8BNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)/b6-3+
InChIKeyIJYFJRSNRLAXCI-ZZXKWVIFSA-N
MW156.98 g/mol
LogP-0.02
Rot. Bonds2

About CID 88913216

CID 88913216 (PubChem CID 88913216) has the molecular formula C9H8BNO and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 88913216
PubChem CID88913216
Molecular FormulaC9H8BNO
Molecular Weight156.98 g/mol
Exact Mass157.07
IUPAC Name—
SMILES[B]c1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C9H8BNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)/b6-3+
InChIKeyIJYFJRSNRLAXCI-ZZXKWVIFSA-N
XLogP-0.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
acetic acid;3-(4-acetylphenyl)prop-2-enamide
CID 175181173
ethane;(E)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 142207666
(E)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]prop-2-enamide
CID 89009479
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
CID 169482522
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302

Frequently Asked Questions

What is the IUPAC name of CID 88913216?
The IUPAC name of CID 88913216 (CID 88913216) is not available.
What is the SMILES notation for CID 88913216?
The canonical SMILES for CID 88913216 is [B]c1ccc(/C=C/C(N)=O)cc1.
What is the InChIKey of CID 88913216?
The InChIKey is IJYFJRSNRLAXCI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H8BNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)/b6-3+.
What are the key properties of CID 88913216?
CID 88913216 has a molecular weight of 156.98 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88913216 is sourced from PubChem (CID 88913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).