methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate

C9H9ClN2O3 — CID 121432519

IUPACmethyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C9H9ClN2O3/c1-15-9(13)5-2-3-6(7(10)4-5)8(11)12-14/h2-4,14H,1H3,(H2,11,12)
InChIKeyYFKXKWJKYNUZIB-UHFFFAOYSA-N
MW228.64 g/mol
LogP1.22
Rot. Bonds2

About methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate

methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate (PubChem CID 121432519) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
PubChem CID121432519
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Namemethyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(N)=N/O)c(Cl)c1
InChIInChI=1S/C9H9ClN2O3/c1-15-9(13)5-2-3-6(7(10)4-5)8(11)12-14/h2-4,14H,1H3,(H2,11,12)
InChIKeyYFKXKWJKYNUZIB-UHFFFAOYSA-N
XLogP1.22
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.22
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-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
4-amino-2-chloro-N'-hydroxybenzenecarboximidamide
CID 58182009
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-chloro-3-hydroxybenzoate
CID 11819787

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate (CID 121432519) is methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate is COC(=O)c1ccc(/C(N)=N/O)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The InChIKey is YFKXKWJKYNUZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-15-9(13)5-2-3-6(7(10)4-5)8(11)12-14/h2-4,14H,1H3,(H2,11,12).
What are the key properties of methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate has a molecular weight of 228.64 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate is sourced from PubChem (CID 121432519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).