[8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate

C12H13N2O4S- — CID 174579055

IUPAC[8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate
SMILESO=C(O)Nc1ccc2c(c1)N=C(CS(=O)[O-])CCC2
InChIInChI=1S/C12H14N2O4S/c15-12(16)14-9-5-4-8-2-1-3-10(7-19(17)18)13-11(8)6-9/h4-6,14H,1-3,7H2,(H,15,16)(H,17,18)/p-1
InChIKeyAQOFBVWUIYWVBD-UHFFFAOYSA-M
MW281.31 g/mol
LogP2.06
Rot. Bonds3

About [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate

[8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate (PubChem CID 174579055) has the molecular formula C12H13N2O4S- and a molecular weight of 281.31 g/mol. Its IUPAC name is [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate
PubChem CID174579055
Molecular FormulaC12H13N2O4S-
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name[8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate
SMILESO=C(O)Nc1ccc2c(c1)N=C(CS(=O)[O-])CCC2
InChIInChI=1S/C12H14N2O4S/c15-12(16)14-9-5-4-8-2-1-3-10(7-19(17)18)13-11(8)6-9/h4-6,14H,1-3,7H2,(H,15,16)(H,17,18)/p-1
InChIKeyAQOFBVWUIYWVBD-UHFFFAOYSA-M
XLogP2.06
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate?
The IUPAC name of [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate (CID 174579055) is [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate.
What is the SMILES notation for [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate?
The canonical SMILES for [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate is O=C(O)Nc1ccc2c(c1)N=C(CS(=O)[O-])CCC2.
What is the InChIKey of [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate?
The InChIKey is AQOFBVWUIYWVBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O4S/c15-12(16)14-9-5-4-8-2-1-3-10(7-19(17)18)13-11(8)6-9/h4-6,14H,1-3,7H2,(H,15,16)(H,17,18)/p-1.
What are the key properties of [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate?
[8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate has a molecular weight of 281.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(carboxyamino)-4,5-dihydro-3H-1-benzazepin-2-yl]methanesulfinate is sourced from PubChem (CID 174579055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).