sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate

C12H12NNaO3 — CID 143402050

IUPACsodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
SMILESO=C([O-])CN1C(=O)CCCc2ccccc21.[Na+]
InChIInChI=1S/C12H13NO3.Na/c14-11-7-3-5-9-4-1-2-6-10(9)13(11)8-12(15)16;/h1-2,4,6H,3,5,7-8H2,(H,15,16);/q;+1/p-1
InChIKeyHBRNFTMJAAIZTA-UHFFFAOYSA-M
MW241.22 g/mol
LogP-2.89
Rot. Bonds2

About sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate

sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate (PubChem CID 143402050) has the molecular formula C12H12NNaO3 and a molecular weight of 241.22 g/mol. Its IUPAC name is sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate.

Molecular Properties

Compound Namesodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
PubChem CID143402050
Molecular FormulaC12H12NNaO3
Molecular Weight241.22 g/mol
Exact Mass241.07
IUPAC Namesodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
SMILESO=C([O-])CN1C(=O)CCCc2ccccc21.[Na+]
InChIInChI=1S/C12H13NO3.Na/c14-11-7-3-5-9-4-1-2-6-10(9)13(11)8-12(15)16;/h1-2,4,6H,3,5,7-8H2,(H,15,16);/q;+1/p-1
InChIKeyHBRNFTMJAAIZTA-UHFFFAOYSA-M
XLogP-2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-phenylacetamide
CID 146122799
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758126
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-prop-2-enylacetamide
CID 100831100
N-[(1R,2R)-2-methylcyclopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 95702472
1-(2-oxo-2-piperazin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 119403364
5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
CID 43342822
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 55065477
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92742582
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(1-phenylethyl)acetamide
CID 50758002
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 50758027
1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
The IUPAC name of sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate (CID 143402050) is sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate.
What is the SMILES notation for sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
The canonical SMILES for sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate is O=C([O-])CN1C(=O)CCCc2ccccc21.[Na+].
What is the InChIKey of sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
The InChIKey is HBRNFTMJAAIZTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO3.Na/c14-11-7-3-5-9-4-1-2-6-10(9)13(11)8-12(15)16;/h1-2,4,6H,3,5,7-8H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate has a molecular weight of 241.22 g/mol, XLogP of -2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate is sourced from PubChem (CID 143402050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).