N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide

C12H14BrN3O2 — CID 107790328

IUPACN-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
SMILESN/C(=N/O)c1ccc(NC(=O)CC2CC2)c(Br)c1
InChIInChI=1S/C12H14BrN3O2/c13-9-6-8(12(14)16-18)3-4-10(9)15-11(17)5-7-1-2-7/h3-4,6-7,18H,1-2,5H2,(H2,14,16)(H,15,17)
InChIKeyJNDKOTBJDIAUPN-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.28
Rot. Bonds4

About N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide

N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide (PubChem CID 107790328) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
PubChem CID107790328
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC NameN-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
SMILESN/C(=N/O)c1ccc(NC(=O)CC2CC2)c(Br)c1
InChIInChI=1S/C12H14BrN3O2/c13-9-6-8(12(14)16-18)3-4-10(9)15-11(17)5-7-1-2-7/h3-4,6-7,18H,1-2,5H2,(H2,14,16)(H,15,17)
InChIKeyJNDKOTBJDIAUPN-UHFFFAOYSA-N
XLogP2.28
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclobutylacetamide
CID 103166180
2-cyclohexyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]acetamide
CID 76935492
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
CID 83144750
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
CID 107790367
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
3-bromo-4-(cyclopropylsulfamoylamino)-N'-hydroxybenzenecarboximidamide
CID 107790866
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 107790393
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide?
The IUPAC name of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide (CID 107790328) is N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide is N/C(=N/O)c1ccc(NC(=O)CC2CC2)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide?
The InChIKey is JNDKOTBJDIAUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-9-6-8(12(14)16-18)3-4-10(9)15-11(17)5-7-1-2-7/h3-4,6-7,18H,1-2,5H2,(H2,14,16)(H,15,17).
What are the key properties of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide?
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide has a molecular weight of 312.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide is sourced from PubChem (CID 107790328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).