[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium

C10H13ClNO+ — CID 7393173

IUPAC[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
SMILESCC[C@@H]([NH3+])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m1/s1
InChIKeyPDNICASLNUMGMR-SECBINFHSA-O
MW198.67 g/mol
LogP1.54
Rot. Bonds3

About [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium

[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium (PubChem CID 7393173) has the molecular formula C10H13ClNO+ and a molecular weight of 198.67 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
PubChem CID7393173
Molecular FormulaC10H13ClNO+
Molecular Weight198.67 g/mol
Exact Mass198.07
IUPAC Name[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
SMILESCC[C@@H]([NH3+])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m1/s1
InChIKeyPDNICASLNUMGMR-SECBINFHSA-O
XLogP1.54
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
CID 43412517
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
1-(4-chlorophenyl)-2-methanimidoylbutan-1-one
CID 134440530

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium (CID 7393173) is [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium is CC[C@@H]([NH3+])C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium?
The InChIKey is PDNICASLNUMGMR-SECBINFHSA-O. The full InChI is InChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium?
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium has a molecular weight of 198.67 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 7393173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).