2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid

C12H13ClN2O3 — CID 84641017

IUPAC2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
SMILESCc1c(Cl)ccc2c1NC(=O)CCN2CC(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-7-8(13)2-3-9-12(7)14-10(16)4-5-15(9)6-11(17)18/h2-3H,4-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyOIWKWKCJZOIUMI-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.88
Rot. Bonds2

About 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid

2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid (PubChem CID 84641017) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
PubChem CID84641017
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
SMILESCc1c(Cl)ccc2c1NC(=O)CCN2CC(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-7-8(13)2-3-9-12(7)14-10(16)4-5-15(9)6-11(17)18/h2-3H,4-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyOIWKWKCJZOIUMI-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84629084
3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643022
2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
CID 84635462
1-(2-aminoethyl)-6-chloro-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84635071
3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84646217
2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid
CID 101114766
2-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 83753824
2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84633203
2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
CID 84627799
1-(2-aminoacetyl)-6-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627468
1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
3-(2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 13085943

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid (CID 84641017) is 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid is Cc1c(Cl)ccc2c1NC(=O)CCN2CC(=O)O.
What is the InChIKey of 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The InChIKey is OIWKWKCJZOIUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7-8(13)2-3-9-12(7)14-10(16)4-5-15(9)6-11(17)18/h2-3H,4-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid has a molecular weight of 268.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 84641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).