2-chloro-4-pent-4-ynoxybenzonitrile

C12H10ClNO — CID 102674687

IUPAC2-chloro-4-pent-4-ynoxybenzonitrile
SMILESC#CCCCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H10ClNO/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,3-4,7H2
InChIKeyRWNJOJUFLKDSJR-UHFFFAOYSA-N
MW219.67 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-4-pent-4-ynoxybenzonitrile

2-chloro-4-pent-4-ynoxybenzonitrile (PubChem CID 102674687) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 2-chloro-4-pent-4-ynoxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-pent-4-ynoxybenzonitrile
PubChem CID102674687
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name2-chloro-4-pent-4-ynoxybenzonitrile
SMILESC#CCCCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H10ClNO/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,3-4,7H2
InChIKeyRWNJOJUFLKDSJR-UHFFFAOYSA-N
XLogP3.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-decoxybenzonitrile
CID 102724082
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
1-chloro-4-pent-4-ynoxybenzene
CID 15045663
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-4-(2-thiophen-3-ylethoxy)benzonitrile
CID 102674720
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pent-4-ynoxybenzonitrile?
The IUPAC name of 2-chloro-4-pent-4-ynoxybenzonitrile (CID 102674687) is 2-chloro-4-pent-4-ynoxybenzonitrile.
What is the SMILES notation for 2-chloro-4-pent-4-ynoxybenzonitrile?
The canonical SMILES for 2-chloro-4-pent-4-ynoxybenzonitrile is C#CCCCOc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-pent-4-ynoxybenzonitrile?
The InChIKey is RWNJOJUFLKDSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,3-4,7H2.
What are the key properties of 2-chloro-4-pent-4-ynoxybenzonitrile?
2-chloro-4-pent-4-ynoxybenzonitrile has a molecular weight of 219.67 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pent-4-ynoxybenzonitrile is sourced from PubChem (CID 102674687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).