CID 177359623

C9H10BNO2 — CID 177359623

IUPAC—
SMILES[B]OC(=O)/C(C=C)=C/C=C(/N)C=C
InChIInChI=1S/C9H10BNO2/c1-3-7(9(12)13-10)5-6-8(11)4-2/h3-6H,1-2,11H2/b7-5+,8-6+
InChIKeyGROUDEHOTAVQEL-KQQUZDAGSA-N
MW175.00 g/mol
LogP0.75
Rot. Bonds4

About CID 177359623

CID 177359623 (PubChem CID 177359623) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol.

Molecular Properties

Compound NameCID 177359623
PubChem CID177359623
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name—
SMILES[B]OC(=O)/C(C=C)=C/C=C(/N)C=C
InChIInChI=1S/C9H10BNO2/c1-3-7(9(12)13-10)5-6-8(11)4-2/h3-6H,1-2,11H2/b7-5+,8-6+
InChIKeyGROUDEHOTAVQEL-KQQUZDAGSA-N
XLogP0.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
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prop-2-enamide;ruthenium
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(2E,4E)-5-amino-5-chloro-2-ethenylpenta-2,4-dienoyl chloride
CID 89265200
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
(3E,5E)-6-amino-N,3-dimethylocta-3,5,7-trienamide
CID 142271658
(3E)-3-ethenyl-6-methylhepta-1,3,5-trien-2-amine
CID 144989388
(3E,5Z,7R)-6,7-dimethylnona-1,3,5-trien-3-amine
CID 145244449
(propanoylamino) (2E)-2-ethenylpenta-2,4-dienoate
CID 142213114
prop-2-enamide iodide
CID 19796963
CID 118976628
CID 118976628
(2E)-2-ethenylpenta-2,4-dienethioic S-acid
CID 142851404

Frequently Asked Questions

What is the IUPAC name of CID 177359623?
The IUPAC name of CID 177359623 (CID 177359623) is not available.
What is the SMILES notation for CID 177359623?
The canonical SMILES for CID 177359623 is [B]OC(=O)/C(C=C)=C/C=C(/N)C=C.
What is the InChIKey of CID 177359623?
The InChIKey is GROUDEHOTAVQEL-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-3-7(9(12)13-10)5-6-8(11)4-2/h3-6H,1-2,11H2/b7-5+,8-6+.
What are the key properties of CID 177359623?
CID 177359623 has a molecular weight of 175.00 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177359623 is sourced from PubChem (CID 177359623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).