tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate

C12H16BrN3O3 — CID 107790395

IUPACtert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-12(2,3)19-11(17)15-9-5-4-7(6-8(9)13)10(14)16-18/h4-6,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyDRIODIUWMQVSMX-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate

tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate (PubChem CID 107790395) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
PubChem CID107790395
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nametert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-12(2,3)19-11(17)15-9-5-4-7(6-8(9)13)10(14)16-18/h4-6,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyDRIODIUWMQVSMX-UHFFFAOYSA-N
XLogP2.89
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.89
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-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 107790393
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
CID 107790328
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-(4-bromo-2-nitrosophenyl)carbamate
CID 147354820
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 86659946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate (CID 107790395) is tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The InChIKey is DRIODIUWMQVSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-12(2,3)19-11(17)15-9-5-4-7(6-8(9)13)10(14)16-18/h4-6,18H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate has a molecular weight of 330.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate is sourced from PubChem (CID 107790395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).