1-phenylbut-3-ynyl carbonochloridate

C11H9ClO2 — CID 11148475

IUPAC1-phenylbut-3-ynyl carbonochloridate
SMILESC#CCC(OC(=O)Cl)c1ccccc1
InChIInChI=1S/C11H9ClO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9/h1,3-5,7-8,10H,6H2
InChIKeyPATQBEGGFWZFMF-UHFFFAOYSA-N
MW208.64 g/mol
LogP3.13
Rot. Bonds3

About 1-phenylbut-3-ynyl carbonochloridate

1-phenylbut-3-ynyl carbonochloridate (PubChem CID 11148475) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 1-phenylbut-3-ynyl carbonochloridate.

Molecular Properties

Compound Name1-phenylbut-3-ynyl carbonochloridate
PubChem CID11148475
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name1-phenylbut-3-ynyl carbonochloridate
SMILESC#CCC(OC(=O)Cl)c1ccccc1
InChIInChI=1S/C11H9ClO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9/h1,3-5,7-8,10H,6H2
InChIKeyPATQBEGGFWZFMF-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenylbut-3-ynyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylpent-4-ynal
CID 14713497
CID 58090349
CID 58090349
[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate
CID 174805703
(2-iodo-1-prop-2-ynoxyethyl)benzene
CID 25053624
1-ethoxy-1-phenylpent-4-yn-2-one
CID 116751695
(2-nitro-1-prop-2-ynoxyethyl)benzene
CID 10998150
[(1S)-1-(5-triethylsilylfuran-3-yl)but-3-ynyl] (2S)-2-acetyloxy-2-phenylacetate
CID 11015445
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
2-phenylhept-6-ynoic acid
CID 81008410
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
(2-amino-1-phenylethyl) carbamate
CID 57066991
N-hydroxy-N-(1-phenylbut-3-ynyl)benzenesulfonamide
CID 135071565

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-ynyl carbonochloridate?
The IUPAC name of 1-phenylbut-3-ynyl carbonochloridate (CID 11148475) is 1-phenylbut-3-ynyl carbonochloridate.
What is the SMILES notation for 1-phenylbut-3-ynyl carbonochloridate?
The canonical SMILES for 1-phenylbut-3-ynyl carbonochloridate is C#CCC(OC(=O)Cl)c1ccccc1.
What is the InChIKey of 1-phenylbut-3-ynyl carbonochloridate?
The InChIKey is PATQBEGGFWZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9/h1,3-5,7-8,10H,6H2.
What are the key properties of 1-phenylbut-3-ynyl carbonochloridate?
1-phenylbut-3-ynyl carbonochloridate has a molecular weight of 208.64 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-ynyl carbonochloridate is sourced from PubChem (CID 11148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).