N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C13H13BrN4O3 — CID 82697347

IUPACN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)o1
InChIInChI=1S/C13H13BrN4O3/c1-6-11(21-7(2)16-6)13(19)17-10-4-3-8(14)5-9(10)12(15)18-20/h3-5,20H,1-2H3,(H2,15,18)(H,17,19)
InChIKeyNFKMTRQSNZXBMV-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.40
Rot. Bonds3

About N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 82697347) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID82697347
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)o1
InChIInChI=1S/C13H13BrN4O3/c1-6-11(21-7(2)16-6)13(19)17-10-4-3-8(14)5-9(10)12(15)18-20/h3-5,20H,1-2H3,(H2,15,18)(H,17,19)
InChIKeyNFKMTRQSNZXBMV-UHFFFAOYSA-N
XLogP2.40
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 82703873
N-(5-bromo-2-iodophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 113247217
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-(4-bromo-2-cyanophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82708535
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
CID 82698117
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide
CID 82697910
N-(3-bromophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 7113434

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 82697347) is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)o1.
What is the InChIKey of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is NFKMTRQSNZXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-6-11(21-7(2)16-6)13(19)17-10-4-3-8(14)5-9(10)12(15)18-20/h3-5,20H,1-2H3,(H2,15,18)(H,17,19).
What are the key properties of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 82697347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).