ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate

C10H12ClN3O3 — CID 77050482

IUPACethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C10H12ClN3O3/c1-2-17-10(15)13-8-5-6(11)3-4-7(8)9(12)14-16/h3-5,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyYNDIPKHIFXUCQZ-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.00
Rot. Bonds3

About ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate

ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate (PubChem CID 77050482) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
PubChem CID77050482
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Nameethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C10H12ClN3O3/c1-2-17-10(15)13-8-5-6(11)3-4-7(8)9(12)14-16/h3-5,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyYNDIPKHIFXUCQZ-UHFFFAOYSA-N
XLogP2.00
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.00
H-Bond Donors ≤ 53
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

2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
CID 77050416
dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate
CID 100974539
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-4-carboxamide
CID 106753963
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
The IUPAC name of ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate (CID 77050482) is ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate is CCOC(=O)Nc1cc(Cl)ccc1C(N)=NO.
What is the InChIKey of ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
The InChIKey is YNDIPKHIFXUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-2-17-10(15)13-8-5-6(11)3-4-7(8)9(12)14-16/h3-5,16H,2H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate has a molecular weight of 257.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate is sourced from PubChem (CID 77050482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).