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

C10H12BrN3O3 — CID 82704325

IUPACethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C10H12BrN3O3/c1-2-17-10(15)13-8-4-3-6(11)5-7(8)9(12)14-16/h3-5,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyLFKAYIXXODDOBJ-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.11
Rot. Bonds3

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

ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate (PubChem CID 82704325) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
PubChem CID82704325
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Nameethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C10H12BrN3O3/c1-2-17-10(15)13-8-4-3-6(11)5-7(8)9(12)14-16/h3-5,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyLFKAYIXXODDOBJ-UHFFFAOYSA-N
XLogP2.11
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.11
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-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
CID 82698254
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 82703873
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82697347
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate (CID 82704325) is ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
The InChIKey is LFKAYIXXODDOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-2-17-10(15)13-8-4-3-6(11)5-7(8)9(12)14-16/h3-5,16H,2H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate?
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate has a molecular weight of 302.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate is sourced from PubChem (CID 82704325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).