(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one

C11H14ClNO — CID 97134527

IUPAC(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one
SMILESCC[C@H](C)CC(=O)c1ccncc1Cl
InChIInChI=1S/C11H14ClNO/c1-3-8(2)6-11(14)9-4-5-13-7-10(9)12/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1
InChIKeySEJJYKSLGNKSMX-QMMMGPOBSA-N
MW211.69 g/mol
LogP3.35
Rot. Bonds4

About (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one

(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one (PubChem CID 97134527) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one
PubChem CID97134527
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one
SMILESCC[C@H](C)CC(=O)c1ccncc1Cl
InChIInChI=1S/C11H14ClNO/c1-3-8(2)6-11(14)9-4-5-13-7-10(9)12/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1
InChIKeySEJJYKSLGNKSMX-QMMMGPOBSA-N
XLogP3.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-pyridinyl)-2-propan-2-yloxyethanone
CID 105117184
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
3-chloro-N,N-dipropylpyridine-4-carboxamide
CID 66463803
3-chloro-N-(1-chloropropan-2-yl)-N-methylpyridine-4-carboxamide
CID 104555833
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965
(2S,3S)-2-[(3-chloropyridine-4-carbonyl)amino]-3-methylpentanoic acid
CID 66462208
3-[[(3-chloropyridine-4-carbonyl)amino]methyl]pentanoic acid
CID 81066288
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
CID 66463013
1-(3-chloro-4-pyridinyl)-2-phenylethanone
CID 105077956
3-chloro-N-[(2S)-2-hydroxypropyl]pyridine-4-carboxamide
CID 83030867
4-chloro-N-(2-methylpentan-3-yl)pyridine-3-carboxamide
CID 81226748
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
CID 66483785

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one?
The IUPAC name of (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one (CID 97134527) is (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one?
The canonical SMILES for (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one is CC[C@H](C)CC(=O)c1ccncc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one?
The InChIKey is SEJJYKSLGNKSMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-3-8(2)6-11(14)9-4-5-13-7-10(9)12/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one?
(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one has a molecular weight of 211.69 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one is sourced from PubChem (CID 97134527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).