3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide

C15H10Cl2N2O — CID 61117105

IUPAC3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2cc(N)c(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H10Cl2N2O/c1-2-9-4-3-5-11(6-9)19-15(20)10-7-12(16)14(17)13(18)8-10/h1,3-8H,18H2,(H,19,20)
InChIKeyUYOGWOSAWVFVHU-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.81
Rot. Bonds2

About 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide

3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide (PubChem CID 61117105) has the molecular formula C15H10Cl2N2O and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide.

Molecular Properties

Compound Name3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide
PubChem CID61117105
Molecular FormulaC15H10Cl2N2O
Molecular Weight305.16 g/mol
Exact Mass304.02
IUPAC Name3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2cc(N)c(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H10Cl2N2O/c1-2-9-4-3-5-11(6-9)19-15(20)10-7-12(16)14(17)13(18)8-10/h1,3-8H,18H2,(H,19,20)
InChIKeyUYOGWOSAWVFVHU-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.81
H-Bond Donors ≤ 52
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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Related Compounds

3-amino-4,5-dichloro-N-(3-chlorophenyl)benzamide
CID 61090012
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
3-amino-4,5-dichloro-N-phenylbenzamide
CID 61090142
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
3-amino-4,5-dichloro-N-(4-iodophenyl)benzamide
CID 61094545
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
CID 31812447
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
6-chloro-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 62233805
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
N-(3-chloro-4-fluorophenyl)-3-ethynylbenzamide
CID 141364165

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide?
The IUPAC name of 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide (CID 61117105) is 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide.
What is the SMILES notation for 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide?
The canonical SMILES for 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide is C#Cc1cccc(NC(=O)c2cc(N)c(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide?
The InChIKey is UYOGWOSAWVFVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O/c1-2-9-4-3-5-11(6-9)19-15(20)10-7-12(16)14(17)13(18)8-10/h1,3-8H,18H2,(H,19,20).
What are the key properties of 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide?
3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide has a molecular weight of 305.16 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide is sourced from PubChem (CID 61117105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).