(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane

C11H17ClNO2+ — CID 170761772

IUPAC(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane
SMILESCC.CO[NH2+]c1ccc(C)c(C(=O)Cl)c1
InChIInChI=1S/C9H10ClNO2.C2H6/c1-6-3-4-7(11-13-2)5-8(6)9(10)12;1-2/h3-5,11H,1-2H3;1-2H3/p+1
InChIKeyNYWPRAGKPZUUKP-UHFFFAOYSA-O
MW230.72 g/mol
LogP2.16
Rot. Bonds3

About (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane

(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane (PubChem CID 170761772) has the molecular formula C11H17ClNO2+ and a molecular weight of 230.72 g/mol. Its IUPAC name is (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane.

Molecular Properties

Compound Name(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane
PubChem CID170761772
Molecular FormulaC11H17ClNO2+
Molecular Weight230.72 g/mol
Exact Mass230.09
IUPAC Name(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane
SMILESCC.CO[NH2+]c1ccc(C)c(C(=O)Cl)c1
InChIInChI=1S/C9H10ClNO2.C2H6/c1-6-3-4-7(11-13-2)5-8(6)9(10)12;1-2/h3-5,11H,1-2H3;1-2H3/p+1
InChIKeyNYWPRAGKPZUUKP-UHFFFAOYSA-O
XLogP2.16
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane?
The IUPAC name of (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane (CID 170761772) is (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane.
What is the SMILES notation for (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane?
The canonical SMILES for (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane is CC.CO[NH2+]c1ccc(C)c(C(=O)Cl)c1.
What is the InChIKey of (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane?
The InChIKey is NYWPRAGKPZUUKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10ClNO2.C2H6/c1-6-3-4-7(11-13-2)5-8(6)9(10)12;1-2/h3-5,11H,1-2H3;1-2H3/p+1.
What are the key properties of (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane?
(3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane has a molecular weight of 230.72 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonochloridoyl-4-methylphenyl)-methoxyazanium;ethane is sourced from PubChem (CID 170761772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).