[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate

C14H11Cl2N3O3 — CID 2800140

IUPAC[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
SMILESCOc1ccc(C(N)=NOC(=O)c2cc(Cl)cnc2Cl)cc1
InChIInChI=1S/C14H11Cl2N3O3/c1-21-10-4-2-8(3-5-10)13(17)19-22-14(20)11-6-9(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19)
InChIKeyPLQWJPIMRPCHOE-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.87
Rot. Bonds4

About [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate

[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate (PubChem CID 2800140) has the molecular formula C14H11Cl2N3O3 and a molecular weight of 340.17 g/mol. Its IUPAC name is [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
PubChem CID2800140
Molecular FormulaC14H11Cl2N3O3
Molecular Weight340.17 g/mol
Exact Mass339.02
IUPAC Name[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
SMILESCOc1ccc(C(N)=NOC(=O)c2cc(Cl)cnc2Cl)cc1
InChIInChI=1S/C14H11Cl2N3O3/c1-21-10-4-2-8(3-5-10)13(17)19-22-14(20)11-6-9(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19)
InChIKeyPLQWJPIMRPCHOE-UHFFFAOYSA-N
XLogP2.87
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2781950
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
CID 135432059
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[[amino-(4-chlorophenyl)methylidene]amino] 3-ethoxynaphthalene-2-carboxylate
CID 73398027
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 17380483
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate
CID 2746727

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
The IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate (CID 2800140) is [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate.
What is the SMILES notation for [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
The canonical SMILES for [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate is COc1ccc(C(N)=NOC(=O)c2cc(Cl)cnc2Cl)cc1.
What is the InChIKey of [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
The InChIKey is PLQWJPIMRPCHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O3/c1-21-10-4-2-8(3-5-10)13(17)19-22-14(20)11-6-9(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19).
What are the key properties of [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate has a molecular weight of 340.17 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2800140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).