N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide

C10H12ClN5O3 — CID 135827987

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
SMILESCN/C(=N\[N+](=O)[O-])N(Cc1ccc(Cl)nc1)C(C)=O
InChIInChI=1S/C10H12ClN5O3/c1-7(17)15(10(12-2)14-16(18)19)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyNACWULWBJUNCTQ-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.85
Rot. Bonds3

About N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide

N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide (PubChem CID 135827987) has the molecular formula C10H12ClN5O3 and a molecular weight of 285.69 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
PubChem CID135827987
Molecular FormulaC10H12ClN5O3
Molecular Weight285.69 g/mol
Exact Mass285.06
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
SMILESCN/C(=N\[N+](=O)[O-])N(Cc1ccc(Cl)nc1)C(C)=O
InChIInChI=1S/C10H12ClN5O3/c1-7(17)15(10(12-2)14-16(18)19)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyNACWULWBJUNCTQ-UHFFFAOYSA-N
XLogP0.85
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal
CID 142916470
1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
CID 177457782
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
CID 57013624
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756
N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
CID 54282921
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol
CID 51056351

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide (CID 135827987) is N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide is CN/C(=N\[N+](=O)[O-])N(Cc1ccc(Cl)nc1)C(C)=O.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide?
The InChIKey is NACWULWBJUNCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O3/c1-7(17)15(10(12-2)14-16(18)19)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3,(H,12,14).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide?
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide has a molecular weight of 285.69 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide is sourced from PubChem (CID 135827987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).