azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid

C15H12Cl5NO5 — CID 146291081

IUPACazane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)c(Cl)c1Cl.N.O=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O3.C7H4Cl2O2.H3N/c1-14-7-3(8(12)13)2-4(9)5(10)6(7)11;8-5-3-1-2-4(6(5)9)7(10)11;/h2H,1H3,(H,12,13);1-3H,(H,10,11);1H3
InChIKeyFZOUNNZWKZMJRQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.21
Rot. Bonds3

About azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid

azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid (PubChem CID 146291081) has the molecular formula C15H12Cl5NO5 and a molecular weight of 463.53 g/mol. Its IUPAC name is azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Nameazane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid
PubChem CID146291081
Molecular FormulaC15H12Cl5NO5
Molecular Weight463.53 g/mol
Exact Mass460.92
IUPAC Nameazane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)c(Cl)c1Cl.N.O=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O3.C7H4Cl2O2.H3N/c1-14-7-3(8(12)13)2-4(9)5(10)6(7)11;8-5-3-1-2-4(6(5)9)7(10)11;/h2H,1H3,(H,12,13);1-3H,(H,10,11);1H3
InChIKeyFZOUNNZWKZMJRQ-UHFFFAOYSA-N
XLogP6.21
TPSA118.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-methoxyterephthalic acid
CID 126601706
3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
(2,3-dichlorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 114970477
2,3-dichlorobenzoic acid;1H-pyrazole
CID 70542105
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
(Z)-3-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421682
4-borono-2-chloro-3-methoxybenzoic acid
CID 164895651
(5-chloro-2-methoxyphenyl)-(2,3-dichlorophenyl)methanone
CID 86028415
2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
CID 139146085
2,3-dichloro-N-(4-methoxyphenyl)benzamide
CID 881810

Frequently Asked Questions

What is the IUPAC name of azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid?
The IUPAC name of azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid (CID 146291081) is azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid.
What is the SMILES notation for azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid?
The canonical SMILES for azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid is COc1c(C(=O)O)cc(Cl)c(Cl)c1Cl.N.O=C(O)c1cccc(Cl)c1Cl.
What is the InChIKey of azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid?
The InChIKey is FZOUNNZWKZMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O3.C7H4Cl2O2.H3N/c1-14-7-3(8(12)13)2-4(9)5(10)6(7)11;8-5-3-1-2-4(6(5)9)7(10)11;/h2H,1H3,(H,12,13);1-3H,(H,10,11);1H3.
What are the key properties of azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid?
azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid has a molecular weight of 463.53 g/mol, XLogP of 6.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid is sourced from PubChem (CID 146291081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).