methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate

C9H8ClNO3 — CID 87739837

IUPACmethyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
SMILESCOC(=O)c1cccc(/C(Cl)=N\O)c1
InChIInChI=1S/C9H8ClNO3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3/b11-8+
InChIKeyZKZLIGCQAJEFNK-DHZHZOJOSA-N
MW213.62 g/mol
LogP1.85
Rot. Bonds2

About methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate

methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate (PubChem CID 87739837) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
PubChem CID87739837
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
SMILESCOC(=O)c1cccc(/C(Cl)=N\O)c1
InChIInChI=1S/C9H8ClNO3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3/b11-8+
InChIKeyZKZLIGCQAJEFNK-DHZHZOJOSA-N
XLogP1.85
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
CID 135258489
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
methyl 3-fluorobenzoate
CID 521184
methyl 3-methoxycarbothioylbenzoate
CID 141161922
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate?
The IUPAC name of methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate (CID 87739837) is methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate?
The canonical SMILES for methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate is COC(=O)c1cccc(/C(Cl)=N\O)c1.
What is the InChIKey of methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate?
The InChIKey is ZKZLIGCQAJEFNK-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3/b11-8+.
What are the key properties of methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate?
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate has a molecular weight of 213.62 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate is sourced from PubChem (CID 87739837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).