(7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate

C11H11ClN2O3 — CID 175051033

IUPAC(7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
SMILESNC(=O)OC1CC(=O)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H11ClN2O3/c12-7-1-2-9-6(3-7)4-8(17-11(13)16)5-10(15)14-9/h1-3,8H,4-5H2,(H2,13,16)(H,14,15)
InChIKeyXPHSVGRVEUVWRI-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.69
Rot. Bonds1

About (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate

(7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate (PubChem CID 175051033) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate.

Molecular Properties

Compound Name(7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
PubChem CID175051033
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name(7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
SMILESNC(=O)OC1CC(=O)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H11ClN2O3/c12-7-1-2-9-6(3-7)4-8(17-11(13)16)5-10(15)14-9/h1-3,8H,4-5H2,(H2,13,16)(H,14,15)
InChIKeyXPHSVGRVEUVWRI-UHFFFAOYSA-N
XLogP1.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The IUPAC name of (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate (CID 175051033) is (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate.
What is the SMILES notation for (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The canonical SMILES for (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate is NC(=O)OC1CC(=O)Nc2ccc(Cl)cc2C1.
What is the InChIKey of (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The InChIKey is XPHSVGRVEUVWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-7-1-2-9-6(3-7)4-8(17-11(13)16)5-10(15)14-9/h1-3,8H,4-5H2,(H2,13,16)(H,14,15).
What are the key properties of (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
(7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate has a molecular weight of 254.67 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate is sourced from PubChem (CID 175051033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).