CID 88905025

C12H9BN2O5 — CID 88905025

IUPAC—
SMILES[B]c1cc(C=C2C(=O)NC(=O)NC2=O)c(O)c(OC)c1
InChIInChI=1S/C12H9BN2O5/c1-20-8-4-6(13)2-5(9(8)16)3-7-10(17)14-12(19)15-11(7)18/h2-4,16H,1H3,(H2,14,15,17,18,19)
InChIKeyMFVQCZPMIWPZLA-UHFFFAOYSA-N
MW272.03 g/mol
LogP-1.06
Rot. Bonds2

About CID 88905025

CID 88905025 (PubChem CID 88905025) has the molecular formula C12H9BN2O5 and a molecular weight of 272.03 g/mol.

Molecular Properties

Compound NameCID 88905025
PubChem CID88905025
Molecular FormulaC12H9BN2O5
Molecular Weight272.03 g/mol
Exact Mass272.06
IUPAC Name—
SMILES[B]c1cc(C=C2C(=O)NC(=O)NC2=O)c(O)c(OC)c1
InChIInChI=1S/C12H9BN2O5/c1-20-8-4-6(13)2-5(9(8)16)3-7-10(17)14-12(19)15-11(7)18/h2-4,16H,1H3,(H2,14,15,17,18,19)
InChIKeyMFVQCZPMIWPZLA-UHFFFAOYSA-N
XLogP-1.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.03
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5446325
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
CID 1220912
5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2299862
5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 155927721
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
5-[(2-methoxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50886258
5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126241866
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269277
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6817176
5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597771

Frequently Asked Questions

What is the IUPAC name of CID 88905025?
The IUPAC name of CID 88905025 (CID 88905025) is not available.
What is the SMILES notation for CID 88905025?
The canonical SMILES for CID 88905025 is [B]c1cc(C=C2C(=O)NC(=O)NC2=O)c(O)c(OC)c1.
What is the InChIKey of CID 88905025?
The InChIKey is MFVQCZPMIWPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BN2O5/c1-20-8-4-6(13)2-5(9(8)16)3-7-10(17)14-12(19)15-11(7)18/h2-4,16H,1H3,(H2,14,15,17,18,19).
What are the key properties of CID 88905025?
CID 88905025 has a molecular weight of 272.03 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88905025 is sourced from PubChem (CID 88905025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).