4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one

C11H11ClN2O2 — CID 12749119

IUPAC4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)NC(=O)CC(CCl)=N2
InChIInChI=1S/C11H11ClN2O2/c1-16-8-2-3-9-10(5-8)14-11(15)4-7(6-12)13-9/h2-3,5H,4,6H2,1H3,(H,14,15)
InChIKeyRHUKDDCRZYCYOI-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.35
Rot. Bonds2

About 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one

4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 12749119) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID12749119
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)NC(=O)CC(CCl)=N2
InChIInChI=1S/C11H11ClN2O2/c1-16-8-2-3-9-10(5-8)14-11(15)4-7(6-12)13-9/h2-3,5H,4,6H2,1H3,(H,14,15)
InChIKeyRHUKDDCRZYCYOI-UHFFFAOYSA-N
XLogP2.35
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one (CID 12749119) is 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one is COc1ccc2c(c1)NC(=O)CC(CCl)=N2.
What is the InChIKey of 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RHUKDDCRZYCYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-8-2-3-9-10(5-8)14-11(15)4-7(6-12)13-9/h2-3,5H,4,6H2,1H3,(H,14,15).
What are the key properties of 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 238.67 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 12749119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).