[[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate

C12H11ClN4O2 — CID 71441664

IUPAC[[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate
SMILESCn1cnc(Cl)c1C(N)=NOC(=O)c1ccccc1
InChIInChI=1S/C12H11ClN4O2/c1-17-7-15-10(13)9(17)11(14)16-19-12(18)8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,16)
InChIKeyYPIRWPCEGISXLN-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.55
Rot. Bonds3

About [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate

[[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate (PubChem CID 71441664) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate.

Molecular Properties

Compound Name[[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate
PubChem CID71441664
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name[[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate
SMILESCn1cnc(Cl)c1C(N)=NOC(=O)c1ccccc1
InChIInChI=1S/C12H11ClN4O2/c1-17-7-15-10(13)9(17)11(14)16-19-12(18)8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,16)
InChIKeyYPIRWPCEGISXLN-UHFFFAOYSA-N
XLogP1.55
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.55
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

[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[1-(1-methylpyrrol-2-yl)ethylideneamino] benzoate
CID 769612
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19289965
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
N'-trimethylsilyloxybenzenecarboximidamide
CID 71365359
(4,5-dimethylimidazol-1-yl)methyl benzoate
CID 75515249

Frequently Asked Questions

What is the IUPAC name of [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate?
The IUPAC name of [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate (CID 71441664) is [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate.
What is the SMILES notation for [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate?
The canonical SMILES for [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate is Cn1cnc(Cl)c1C(N)=NOC(=O)c1ccccc1.
What is the InChIKey of [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate?
The InChIKey is YPIRWPCEGISXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-17-7-15-10(13)9(17)11(14)16-19-12(18)8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,16).
What are the key properties of [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate?
[[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate has a molecular weight of 278.70 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(5-chloro-3-methylimidazol-4-yl)methylidene]amino] benzoate is sourced from PubChem (CID 71441664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).