2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride

C9H8Cl3NO — CID 141437636

IUPAC2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
SMILESC#CCOc1cc(N)c(Cl)cc1Cl.Cl
InChIInChI=1S/C9H7Cl2NO.ClH/c1-2-3-13-9-5-8(12)6(10)4-7(9)11;/h1,4-5H,3,12H2;1H
InChIKeySYDXLIWSKPWXMK-UHFFFAOYSA-N
MW252.53 g/mol
LogP3.01
Rot. Bonds2

About 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride

2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride (PubChem CID 141437636) has the molecular formula C9H8Cl3NO and a molecular weight of 252.53 g/mol. Its IUPAC name is 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride.

Molecular Properties

Compound Name2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
PubChem CID141437636
Molecular FormulaC9H8Cl3NO
Molecular Weight252.53 g/mol
Exact Mass250.97
IUPAC Name2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
SMILESC#CCOc1cc(N)c(Cl)cc1Cl.Cl
InChIInChI=1S/C9H7Cl2NO.ClH/c1-2-3-13-9-5-8(12)6(10)4-7(9)11;/h1,4-5H,3,12H2;1H
InChIKeySYDXLIWSKPWXMK-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride?
The IUPAC name of 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride (CID 141437636) is 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride.
What is the SMILES notation for 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride?
The canonical SMILES for 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride is C#CCOc1cc(N)c(Cl)cc1Cl.Cl.
What is the InChIKey of 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride?
The InChIKey is SYDXLIWSKPWXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO.ClH/c1-2-3-13-9-5-8(12)6(10)4-7(9)11;/h1,4-5H,3,12H2;1H.
What are the key properties of 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride?
2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride has a molecular weight of 252.53 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride is sourced from PubChem (CID 141437636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).