[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate

C14H11Cl2N3O3 — CID 175558026

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)ON=C(N)c1ccncc1
InChIInChI=1S/C14H11Cl2N3O3/c1-21-12-10(16)3-2-9(15)11(12)14(20)22-19-13(17)8-4-6-18-7-5-8/h2-7H,1H3,(H2,17,19)
InChIKeyKQAQHHKARDVXKV-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.87
Rot. Bonds4

About [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate

[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate (PubChem CID 175558026) has the molecular formula C14H11Cl2N3O3 and a molecular weight of 340.17 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
PubChem CID175558026
Molecular FormulaC14H11Cl2N3O3
Molecular Weight340.17 g/mol
Exact Mass339.02
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)ON=C(N)c1ccncc1
InChIInChI=1S/C14H11Cl2N3O3/c1-21-12-10(16)3-2-9(15)11(12)14(20)22-19-13(17)8-4-6-18-7-5-8/h2-7H,1H3,(H2,17,19)
InChIKeyKQAQHHKARDVXKV-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': '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(naphthalen-1-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate
CID 164870455
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
CID 164870384
N-[2-[(3,6-dichloro-2-methoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108574475
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
CID 2273282
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
[4-(3,6-dichloro-2-methoxybenzoyl)oxyphthalazin-1-yl] 3,6-dichloro-2-methoxybenzoate;[6-(3,6-dichloro-2-methoxybenzoyl)oxypyridazin-3-yl] 3,6-dichloro-2-methoxybenzoate
CID 160861566
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate (CID 175558026) is [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)ON=C(N)c1ccncc1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate?
The InChIKey is KQAQHHKARDVXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O3/c1-21-12-10(16)3-2-9(15)11(12)14(20)22-19-13(17)8-4-6-18-7-5-8/h2-7H,1H3,(H2,17,19).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate?
[[amino(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate 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(pyridin-4-yl)methylidene]amino] 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 175558026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).