CID 172861742

C10H12BrNNaO2 — CID 172861742

IUPAC—
SMILESCOC(=O)C(CN)c1cccc(Br)c1.[Na]
InChIInChI=1S/C10H12BrNO2.Na/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7;/h2-5,9H,6,12H2,1H3;
InChIKeyZLEBJPMYNOIHBS-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.28
Rot. Bonds3

About CID 172861742

CID 172861742 (PubChem CID 172861742) has the molecular formula C10H12BrNNaO2 and a molecular weight of 281.11 g/mol.

Molecular Properties

Compound NameCID 172861742
PubChem CID172861742
Molecular FormulaC10H12BrNNaO2
Molecular Weight281.11 g/mol
Exact Mass279.99
IUPAC Name—
SMILESCOC(=O)C(CN)c1cccc(Br)c1.[Na]
InChIInChI=1S/C10H12BrNO2.Na/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7;/h2-5,9H,6,12H2,1H3;
InChIKeyZLEBJPMYNOIHBS-UHFFFAOYSA-N
XLogP1.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-(3-bromophenyl)-2-cyanoacetate
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methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
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methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 3-(3-bromophenyl)-2-nitrobutanoate
CID 18383999
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
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methyl 3-(3-bromophenyl)-3-phenylpropanoate
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methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of CID 172861742?
The IUPAC name of CID 172861742 (CID 172861742) is not available.
What is the SMILES notation for CID 172861742?
The canonical SMILES for CID 172861742 is COC(=O)C(CN)c1cccc(Br)c1.[Na].
What is the InChIKey of CID 172861742?
The InChIKey is ZLEBJPMYNOIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.Na/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7;/h2-5,9H,6,12H2,1H3;.
What are the key properties of CID 172861742?
CID 172861742 has a molecular weight of 281.11 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172861742 is sourced from PubChem (CID 172861742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).