5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one

C12H13ClN2O — CID 21480453

IUPAC5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one
SMILESCCCN1C(=O)CN=C(Cl)c2ccccc21
InChIInChI=1S/C12H13ClN2O/c1-2-7-15-10-6-4-3-5-9(10)12(13)14-8-11(15)16/h3-6H,2,7-8H2,1H3
InChIKeyDNURNYPCHHLXGP-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.43
Rot. Bonds2

About 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one

5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one (PubChem CID 21480453) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one
PubChem CID21480453
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one
SMILESCCCN1C(=O)CN=C(Cl)c2ccccc21
InChIInChI=1S/C12H13ClN2O/c1-2-7-15-10-6-4-3-5-9(10)12(13)14-8-11(15)16/h3-6H,2,7-8H2,1H3
InChIKeyDNURNYPCHHLXGP-UHFFFAOYSA-N
XLogP2.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one (CID 21480453) is 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one is CCCN1C(=O)CN=C(Cl)c2ccccc21.
What is the InChIKey of 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is DNURNYPCHHLXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-7-15-10-6-4-3-5-9(10)12(13)14-8-11(15)16/h3-6H,2,7-8H2,1H3.
What are the key properties of 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one?
5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 236.70 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-propyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21480453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).