ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate

C11H16N2O3 — CID 143509300

IUPACethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCC.COC(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C9H10N2O3.C2H6/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13;1-2/h2-5,13H,1H3,(H2,10,11);1-2H3
InChIKeyTUEWWOUDLMQXMN-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds2

About ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate

ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate (PubChem CID 143509300) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
PubChem CID143509300
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCC.COC(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C9H10N2O3.C2H6/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13;1-2/h2-5,13H,1H3,(H2,10,11);1-2H3
InChIKeyTUEWWOUDLMQXMN-UHFFFAOYSA-N
XLogP1.59
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
CID 87739837
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
methyl 3-acetylbenzoate
CID 15094405
methyl 3-[(Z)-N'-(2-methylanilino)carbamimidoyl]benzoate
CID 140531463
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The IUPAC name of ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate (CID 143509300) is ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate.
What is the SMILES notation for ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The canonical SMILES for ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate is CC.COC(=O)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The InChIKey is TUEWWOUDLMQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3.C2H6/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13;1-2/h2-5,13H,1H3,(H2,10,11);1-2H3.
What are the key properties of ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate has a molecular weight of 224.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate is sourced from PubChem (CID 143509300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).