trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

C9H10ClNO — CID 159613129

IUPACtrans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)[C@H](C(=O)Cl)[C@@H]1C=CC#N
InChIInChI=1S/C9H10ClNO/c1-9(2)6(4-3-5-11)7(9)8(10)12/h3-4,6-7H,1-2H3/t6-,7-/m0/s1
InChIKeyMMYLYTWGWZNUQB-BQBZGAKWSA-N
MW183.64 g/mol
LogP2.10
Rot. Bonds2

About trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 159613129) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID159613129
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Nametrans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)[C@H](C(=O)Cl)[C@@H]1C=CC#N
InChIInChI=1S/C9H10ClNO/c1-9(2)6(4-3-5-11)7(9)8(10)12/h3-4,6-7H,1-2H3/t6-,7-/m0/s1
InChIKeyMMYLYTWGWZNUQB-BQBZGAKWSA-N
XLogP2.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 159613129) is trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is CC1(C)[C@H](C(=O)Cl)[C@@H]1C=CC#N.
What is the InChIKey of trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is MMYLYTWGWZNUQB-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-9(2)6(4-3-5-11)7(9)8(10)12/h3-4,6-7H,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 183.64 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 159613129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).