N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide

C12H15ClN4O2 — CID 79161056

IUPACN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC(=NO)c1ccc(Cl)cc1NC(=O)N1CCCC1
InChIInChI=1S/C12H15ClN4O2/c13-8-3-4-9(11(14)16-19)10(7-8)15-12(18)17-5-1-2-6-17/h3-4,7,19H,1-2,5-6H2,(H2,14,16)(H,15,18)
InChIKeyDPGIXQQESIXJTL-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.06
Rot. Bonds2

About N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide

N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 79161056) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID79161056
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC NameN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC(=NO)c1ccc(Cl)cc1NC(=O)N1CCCC1
InChIInChI=1S/C12H15ClN4O2/c13-8-3-4-9(11(14)16-19)10(7-8)15-12(18)17-5-1-2-6-17/h3-4,7,19H,1-2,5-6H2,(H2,14,16)(H,15,18)
InChIKeyDPGIXQQESIXJTL-UHFFFAOYSA-N
XLogP2.06
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.06
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-carbamothioyl-5-chlorophenyl)piperidine-1-carboxamide
CID 79156263
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]piperidine-1-carboxamide
CID 79156097
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide (CID 79161056) is N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide is NC(=NO)c1ccc(Cl)cc1NC(=O)N1CCCC1.
What is the InChIKey of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DPGIXQQESIXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c13-8-3-4-9(11(14)16-19)10(7-8)15-12(18)17-5-1-2-6-17/h3-4,7,19H,1-2,5-6H2,(H2,14,16)(H,15,18).
What are the key properties of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 282.73 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).