N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide

C13H13N3O3 — CID 76935512

IUPACN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
SMILESCc1ccc(C(N)=NO)cc1NC(=O)c1ccoc1
InChIInChI=1S/C13H13N3O3/c1-8-2-3-9(12(14)16-18)6-11(8)15-13(17)10-4-5-19-7-10/h2-7,18H,1H3,(H2,14,16)(H,15,17)
InChIKeyDLRQCQXJOJOCCW-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.93
Rot. Bonds3

About N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide

N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide (PubChem CID 76935512) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
PubChem CID76935512
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
SMILESCc1ccc(C(N)=NO)cc1NC(=O)c1ccoc1
InChIInChI=1S/C13H13N3O3/c1-8-2-3-9(12(14)16-18)6-11(8)15-13(17)10-4-5-19-7-10/h2-7,18H,1H3,(H2,14,16)(H,15,17)
InChIKeyDLRQCQXJOJOCCW-UHFFFAOYSA-N
XLogP1.93
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.93
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-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535
3-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935570
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 77112237
N-(5-bromo-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43806257
N-(5-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333228
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688

Frequently Asked Questions

What is the IUPAC name of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide?
The IUPAC name of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide (CID 76935512) is N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide.
What is the SMILES notation for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide?
The canonical SMILES for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide is Cc1ccc(C(N)=NO)cc1NC(=O)c1ccoc1.
What is the InChIKey of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide?
The InChIKey is DLRQCQXJOJOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-2-3-9(12(14)16-18)6-11(8)15-13(17)10-4-5-19-7-10/h2-7,18H,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide?
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide is sourced from PubChem (CID 76935512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).