2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid

C13H17ClN2O2 — CID 84641047

IUPAC2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
SMILESCc1cc(Cl)cc2c1N(CC(=O)O)CCCN2C
InChIInChI=1S/C13H17ClN2O2/c1-9-6-10(14)7-11-13(9)16(8-12(17)18)5-3-4-15(11)2/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyMMNTVICUWQZJAS-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.38
Rot. Bonds2

About 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid

2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid (PubChem CID 84641047) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
PubChem CID84641047
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
SMILESCc1cc(Cl)cc2c1N(CC(=O)O)CCCN2C
InChIInChI=1S/C13H17ClN2O2/c1-9-6-10(14)7-11-13(9)16(8-12(17)18)5-3-4-15(11)2/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyMMNTVICUWQZJAS-UHFFFAOYSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
CID 84635488
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
4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 167188994
2-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanamine
CID 84629586
2-(5,7-dichloro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82626086
2-(6-chloro-4-methyl-2,3-dihydroindol-1-yl)-N-methylacetamide
CID 138580598
2-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 83753824
3-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84635075
6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride
CID 70042059
2-(7-chloro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83850094
3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84642291

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
The IUPAC name of 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid (CID 84641047) is 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid is Cc1cc(Cl)cc2c1N(CC(=O)O)CCCN2C.
What is the InChIKey of 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
The InChIKey is MMNTVICUWQZJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9-6-10(14)7-11-13(9)16(8-12(17)18)5-3-4-15(11)2/h6-7H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid?
2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid has a molecular weight of 268.74 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid is sourced from PubChem (CID 84641047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).