N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide

C13H16ClN3O2 — CID 107002935

IUPACN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1C(=O)Nc1cc(Cl)ccc1/C(N)=N/O
InChIInChI=1S/C13H16ClN3O2/c1-13(2)6-9(13)12(18)16-10-5-7(14)3-4-8(10)11(15)17-19/h3-5,9,19H,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyKJYMQXAVWXDNDF-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds3

About N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide

N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 107002935) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID107002935
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1C(=O)Nc1cc(Cl)ccc1/C(N)=N/O
InChIInChI=1S/C13H16ClN3O2/c1-13(2)6-9(13)12(18)16-10-5-7(14)3-4-8(10)11(15)17-19/h3-5,9,19H,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyKJYMQXAVWXDNDF-UHFFFAOYSA-N
XLogP2.42
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
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-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932913
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107800827
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
N-(4-amino-2-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107000204
4-chloro-2-(cyclopropylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77050486

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 107002935) is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)CC1C(=O)Nc1cc(Cl)ccc1/C(N)=N/O.
What is the InChIKey of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is KJYMQXAVWXDNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-13(2)6-9(13)12(18)16-10-5-7(14)3-4-8(10)11(15)17-19/h3-5,9,19H,6H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 281.74 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 107002935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).