N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide

C8H10ClN5O2 — CID 54282921

IUPACN-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
SMILESNN/C(C[N+](=O)[O-])=N/Cc1ccc(Cl)nc1
InChIInChI=1S/C8H10ClN5O2/c9-7-2-1-6(3-11-7)4-12-8(13-10)5-14(15)16/h1-3H,4-5,10H2,(H,12,13)
InChIKeyRSASJDUZFYTRQI-UHFFFAOYSA-N
MW243.65 g/mol
LogP0.37
Rot. Bonds4

About N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide

N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide (PubChem CID 54282921) has the molecular formula C8H10ClN5O2 and a molecular weight of 243.65 g/mol. Its IUPAC name is N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
PubChem CID54282921
Molecular FormulaC8H10ClN5O2
Molecular Weight243.65 g/mol
Exact Mass243.05
IUPAC NameN-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
SMILESNN/C(C[N+](=O)[O-])=N/Cc1ccc(Cl)nc1
InChIInChI=1S/C8H10ClN5O2/c9-7-2-1-6(3-11-7)4-12-8(13-10)5-14(15)16/h1-3H,4-5,10H2,(H,12,13)
InChIKeyRSASJDUZFYTRQI-UHFFFAOYSA-N
XLogP0.37
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
CID 57013624
1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
CID 91379338
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
N'-[(6-chloro-3-pyridinyl)methyl]ethanimidamide
CID 22461898
2-[(6-chloro-3-pyridinyl)methyl]-1-methoxyguanidine
CID 143232776
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110916460
2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid
CID 174283154
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111041906
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide?
The IUPAC name of N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide (CID 54282921) is N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide?
The canonical SMILES for N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide is NN/C(C[N+](=O)[O-])=N/Cc1ccc(Cl)nc1.
What is the InChIKey of N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide?
The InChIKey is RSASJDUZFYTRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O2/c9-7-2-1-6(3-11-7)4-12-8(13-10)5-14(15)16/h1-3H,4-5,10H2,(H,12,13).
What are the key properties of N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide?
N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide has a molecular weight of 243.65 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 54282921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).