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

C13H16BrN3O3 — CID 114827094

IUPACN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)CO1
InChIInChI=1S/C13H16BrN3O3/c1-7-4-8(6-20-7)13(18)16-11-3-2-9(14)5-10(11)12(15)17-19/h2-3,5,7-8,19H,4,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyZTVWHYANTOZBRY-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.91
Rot. Bonds3

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

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide (PubChem CID 114827094) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
PubChem CID114827094
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)CO1
InChIInChI=1S/C13H16BrN3O3/c1-7-4-8(6-20-7)13(18)16-11-3-2-9(14)5-10(11)12(15)17-19/h2-3,5,7-8,19H,4,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyZTVWHYANTOZBRY-UHFFFAOYSA-N
XLogP1.91
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.91
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-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 82704250
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 107809867
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 107800722
N-(5-bromo-2-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676308
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
CID 82703345
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide (CID 114827094) is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)CO1.
What is the InChIKey of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
The InChIKey is ZTVWHYANTOZBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-7-4-8(6-20-7)13(18)16-11-3-2-9(14)5-10(11)12(15)17-19/h2-3,5,7-8,19H,4,6H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide?
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114827094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).