N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide

C12H12N4O3 — CID 76930098

IUPACN-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(N)=NO)c2)on1
InChIInChI=1S/C12H12N4O3/c1-7-5-10(19-16-7)12(17)14-9-4-2-3-8(6-9)11(13)15-18/h2-6,18H,1H3,(H2,13,15)(H,14,17)
InChIKeyHNGHKIXVMLMURV-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.33
Rot. Bonds3

About N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 76930098) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID76930098
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(N)=NO)c2)on1
InChIInChI=1S/C12H12N4O3/c1-7-5-10(19-16-7)12(17)14-9-4-2-3-8(6-9)11(13)15-18/h2-6,18H,1H3,(H2,13,15)(H,14,17)
InChIKeyHNGHKIXVMLMURV-UHFFFAOYSA-N
XLogP1.33
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.33
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-(3-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911458
N-(4-carbamoylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 21432228
3-methyl-N-[3-(pyridine-4-carbonylamino)phenyl]-1,2-oxazole-5-carboxamide
CID 39186715
N-[3-(aminomethyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 63254601
N-(3-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16606648
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107800749
N-[3-[ethyl(phenyl)carbamoyl]phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 43911446
N-(4-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911460
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 43911455
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methylpyridine-3-carboxamide
CID 77072600
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76932829
3-methyl-N-[3-[(2-phenylacetyl)amino]phenyl]-1,2-oxazole-5-carboxamide
CID 43911461

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 76930098) is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)Nc2cccc(C(N)=NO)c2)on1.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is HNGHKIXVMLMURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-5-10(19-16-7)12(17)14-9-4-2-3-8(6-9)11(13)15-18/h2-6,18H,1H3,(H2,13,15)(H,14,17).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 76930098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).