N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide

C14H16BrN3O2 — CID 82704250

IUPACN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)C1CC2CC2C1
InChIInChI=1S/C14H16BrN3O2/c15-10-1-2-12(11(6-10)13(16)18-20)17-14(19)9-4-7-3-8(7)5-9/h1-2,6-9,20H,3-5H2,(H2,16,18)(H,17,19)
InChIKeyYTZUYODYURRGAZ-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.53
Rot. Bonds3

About N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide

N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 82704250) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
PubChem CID82704250
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)C1CC2CC2C1
InChIInChI=1S/C14H16BrN3O2/c15-10-1-2-12(11(6-10)13(16)18-20)17-14(19)9-4-7-3-8(7)5-9/h1-2,6-9,20H,3-5H2,(H2,16,18)(H,17,19)
InChIKeyYTZUYODYURRGAZ-UHFFFAOYSA-N
XLogP2.53
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.53
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-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
CID 82703345
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 107800722
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
CID 82698254
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 82685115

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide (CID 82704250) is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide is N/C(=N/O)c1cc(Br)ccc1NC(=O)C1CC2CC2C1.
What is the InChIKey of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YTZUYODYURRGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c15-10-1-2-12(11(6-10)13(16)18-20)17-14(19)9-4-7-3-8(7)5-9/h1-2,6-9,20H,3-5H2,(H2,16,18)(H,17,19).
What are the key properties of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide?
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 338.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 82704250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).