CID 154656989

C9H10BN3O2 — CID 154656989

IUPAC—
SMILES[B]c1cnc(/C=C/C(=O)OCC)c(N)n1
InChIInChI=1S/C9H10BN3O2/c1-2-15-8(14)4-3-6-9(11)13-7(10)5-12-6/h3-5H,2H2,1H3,(H2,11,13)/b4-3+
InChIKeyGTDKKEVWZSPJIN-ONEGZZNKSA-N
MW203.01 g/mol
LogP-0.57
Rot. Bonds3

About CID 154656989

CID 154656989 (PubChem CID 154656989) has the molecular formula C9H10BN3O2 and a molecular weight of 203.01 g/mol.

Molecular Properties

Compound NameCID 154656989
PubChem CID154656989
Molecular FormulaC9H10BN3O2
Molecular Weight203.01 g/mol
Exact Mass203.09
IUPAC Name—
SMILES[B]c1cnc(/C=C/C(=O)OCC)c(N)n1
InChIInChI=1S/C9H10BN3O2/c1-2-15-8(14)4-3-6-9(11)13-7(10)5-12-6/h3-5H,2H2,1H3,(H2,11,13)/b4-3+
InChIKeyGTDKKEVWZSPJIN-ONEGZZNKSA-N
XLogP-0.57
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.01
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-6-methoxypyrazin-2-amine;ethyl (E)-3-(3-amino-5-methoxypyrazin-2-yl)prop-2-enoate
CID 157496465
ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
CID 175325699
ethyl (E)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)prop-2-enoate
CID 86653694
ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
CID 137434573
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
CID 167350889
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
CID 169480000
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
CID 12795374

Frequently Asked Questions

What is the IUPAC name of CID 154656989?
The IUPAC name of CID 154656989 (CID 154656989) is not available.
What is the SMILES notation for CID 154656989?
The canonical SMILES for CID 154656989 is [B]c1cnc(/C=C/C(=O)OCC)c(N)n1.
What is the InChIKey of CID 154656989?
The InChIKey is GTDKKEVWZSPJIN-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10BN3O2/c1-2-15-8(14)4-3-6-9(11)13-7(10)5-12-6/h3-5H,2H2,1H3,(H2,11,13)/b4-3+.
What are the key properties of CID 154656989?
CID 154656989 has a molecular weight of 203.01 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154656989 is sourced from PubChem (CID 154656989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).