N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide

C13H16ClN3O3 — CID 107809867

IUPACN-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(/C(N)=N/O)cc2Cl)CO1
InChIInChI=1S/C13H16ClN3O3/c1-7-4-9(6-20-7)13(18)16-11-3-2-8(5-10(11)14)12(15)17-19/h2-3,5,7,9,19H,4,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIJIWHKWGGVJBIH-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.80
Rot. Bonds3

About N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide

N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide (PubChem CID 107809867) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
PubChem CID107809867
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC NameN-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(/C(N)=N/O)cc2Cl)CO1
InChIInChI=1S/C13H16ClN3O3/c1-7-4-9(6-20-7)13(18)16-11-3-2-8(5-10(11)14)12(15)17-19/h2-3,5,7,9,19H,4,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIJIWHKWGGVJBIH-UHFFFAOYSA-N
XLogP1.80
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.80
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

N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]oxolane-3-carboxamide
CID 107809858
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
CID 107809919
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-(2-chloro-4-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676300
N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114827088
N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide
CID 114825640
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylpentanamide
CID 107809853
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanamide
CID 107809829

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide (CID 107809867) is N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2ccc(/C(N)=N/O)cc2Cl)CO1.
What is the InChIKey of N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
The InChIKey is IJIWHKWGGVJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-7-4-9(6-20-7)13(18)16-11-3-2-8(5-10(11)14)12(15)17-19/h2-3,5,7,9,19H,4,6H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide has a molecular weight of 297.74 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 107809867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).