(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride

C11H17ClO — CID 86307397

IUPAC(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)Cl)C2
InChIInChI=1S/C11H17ClO/c1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h7-8H,4-6H2,1-3H3/t7-,8+,11+/m1/s1
InChIKeyDMAJPRJLPDUPBK-FYBVGQRMSA-N
MW200.71 g/mol
LogP3.21
Rot. Bonds1

About (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride

(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride (PubChem CID 86307397) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride.

Molecular Properties

Compound Name(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
PubChem CID86307397
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)Cl)C2
InChIInChI=1S/C11H17ClO/c1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h7-8H,4-6H2,1-3H3/t7-,8+,11+/m1/s1
InChIKeyDMAJPRJLPDUPBK-FYBVGQRMSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride?
The IUPAC name of (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride (CID 86307397) is (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride.
What is the SMILES notation for (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride?
The canonical SMILES for (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)Cl)C2.
What is the InChIKey of (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride?
The InChIKey is DMAJPRJLPDUPBK-FYBVGQRMSA-N. The full InChI is InChI=1S/C11H17ClO/c1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h7-8H,4-6H2,1-3H3/t7-,8+,11+/m1/s1.
What are the key properties of (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride?
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride has a molecular weight of 200.71 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride is sourced from PubChem (CID 86307397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).