4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine

C13H10ClN3O2 — CID 43518735

IUPAC4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESCc1cc(Oc2ccc(N)c3nonc23)ccc1Cl
InChIInChI=1S/C13H10ClN3O2/c1-7-6-8(2-3-9(7)14)18-11-5-4-10(15)12-13(11)17-19-16-12/h2-6H,15H2,1H3
InChIKeyMRQRBQTZKKURHJ-UHFFFAOYSA-N
MW275.70 g/mol
LogP3.56
Rot. Bonds2

About 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine

4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine (PubChem CID 43518735) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine
PubChem CID43518735
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESCc1cc(Oc2ccc(N)c3nonc23)ccc1Cl
InChIInChI=1S/C13H10ClN3O2/c1-7-6-8(2-3-9(7)14)18-11-5-4-10(15)12-13(11)17-19-16-12/h2-6H,15H2,1H3
InChIKeyMRQRBQTZKKURHJ-UHFFFAOYSA-N
XLogP3.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 82717264
4-(4-propan-2-ylphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518668
4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43589811
4-(4-chloro-3-methylphenoxy)-2-ethoxyaniline
CID 63676742
2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 26189668
4-(3-bromo-5-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 81321925
4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518701
4-(2,5-dichlorophenoxy)-2-methylaniline
CID 43436377
1-[4-(4-chloro-3-methylphenoxy)-3-methylphenyl]propan-2-amine
CID 63816442
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
4-(1-propan-2-ylpyrazol-4-yl)oxy-2,1,3-benzoxadiazol-7-amine
CID 116800519

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine (CID 43518735) is 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine is Cc1cc(Oc2ccc(N)c3nonc23)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is MRQRBQTZKKURHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-7-6-8(2-3-9(7)14)18-11-5-4-10(15)12-13(11)17-19-16-12/h2-6H,15H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine?
4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 275.70 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43518735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).