2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide

C9H18ClNO — CID 7131786

IUPAC2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CCl
InChIInChI=1S/C9H18ClNO/c1-7(2)4-5-8(3)11-9(12)6-10/h7-8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyQXDSXHGCALZLQN-QMMMGPOBSA-N
MW191.70 g/mol
LogP2.17
Rot. Bonds5

About 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide

2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide (PubChem CID 7131786) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide
PubChem CID7131786
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CCl
InChIInChI=1S/C9H18ClNO/c1-7(2)4-5-8(3)11-9(12)6-10/h7-8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyQXDSXHGCALZLQN-QMMMGPOBSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide (CID 7131786) is 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@H](C)NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide?
The InChIKey is QXDSXHGCALZLQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-7(2)4-5-8(3)11-9(12)6-10/h7-8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide?
2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide has a molecular weight of 191.70 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 7131786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).