7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

C12H13ClN2O2 — CID 30156

IUPAC7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCOC1=NCC(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2O2/c1-3-17-12-9-6-8(13)4-5-10(9)15(2)11(16)7-14-12/h4-6H,3,7H2,1-2H3
InChIKeyCDRROLMXMLSRJV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.10
Rot. Bonds1

About 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 30156) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID30156
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCOC1=NCC(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C12H13ClN2O2/c1-3-17-12-9-6-8(13)4-5-10(9)15(2)11(16)7-14-12/h4-6H,3,7H2,1-2H3
InChIKeyCDRROLMXMLSRJV-UHFFFAOYSA-N
XLogP2.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (CID 30156) is 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is CCOC1=NCC(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is CDRROLMXMLSRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-17-12-9-6-8(13)4-5-10(9)15(2)11(16)7-14-12/h4-6H,3,7H2,1-2H3.
What are the key properties of 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 252.70 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 30156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).