CID 70594097

C11H15NNaO3 — CID 70594097

IUPAC—
SMILESCCOc1cc(CCN)ccc1C(=O)O.[Na]
InChIInChI=1S/C11H15NO3.Na/c1-2-15-10-7-8(5-6-12)3-4-9(10)11(13)14;/h3-4,7H,2,5-6,12H2,1H3,(H,13,14);
InChIKeyVCCPPGGFPNSMJP-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.90
Rot. Bonds5

About CID 70594097

CID 70594097 (PubChem CID 70594097) has the molecular formula C11H15NNaO3 and a molecular weight of 232.23 g/mol.

Molecular Properties

Compound NameCID 70594097
PubChem CID70594097
Molecular FormulaC11H15NNaO3
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name—
SMILESCCOc1cc(CCN)ccc1C(=O)O.[Na]
InChIInChI=1S/C11H15NO3.Na/c1-2-15-10-7-8(5-6-12)3-4-9(10)11(13)14;/h3-4,7H,2,5-6,12H2,1H3,(H,13,14);
InChIKeyVCCPPGGFPNSMJP-UHFFFAOYSA-N
XLogP0.90
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-methylacetamide
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CID 60905074
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
4-[2-(benzylamino)-2-oxoethyl]-2-ethoxybenzoic acid
CID 19760364
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-ethyl-N-methylacetamide
CID 60906427
2-butoxy-4-ethylbenzoic acid
CID 174580616
N-[4-(2-aminoethyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259679
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379

Frequently Asked Questions

What is the IUPAC name of CID 70594097?
The IUPAC name of CID 70594097 (CID 70594097) is not available.
What is the SMILES notation for CID 70594097?
The canonical SMILES for CID 70594097 is CCOc1cc(CCN)ccc1C(=O)O.[Na].
What is the InChIKey of CID 70594097?
The InChIKey is VCCPPGGFPNSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.Na/c1-2-15-10-7-8(5-6-12)3-4-9(10)11(13)14;/h3-4,7H,2,5-6,12H2,1H3,(H,13,14);.
What are the key properties of CID 70594097?
CID 70594097 has a molecular weight of 232.23 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70594097 is sourced from PubChem (CID 70594097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).