1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine

C10H9ClN4O2 — CID 174438900

IUPAC1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine
SMILES[H]/N=C1\C(C)C=C([N+](=O)[O-])N1c1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4O2/c1-6-4-9(15(16)17)14(10(6)12)7-2-3-8(11)13-5-7/h2-6,12H,1H3/b12-10+
InChIKeyYWHHQGNYCSWTHR-ZRDIBKRKSA-N
MW252.66 g/mol
LogP2.29
Rot. Bonds2

About 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine

1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine (PubChem CID 174438900) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine
PubChem CID174438900
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine
SMILES[H]/N=C1\C(C)C=C([N+](=O)[O-])N1c1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4O2/c1-6-4-9(15(16)17)14(10(6)12)7-2-3-8(11)13-5-7/h2-6,12H,1H3/b12-10+
InChIKeyYWHHQGNYCSWTHR-ZRDIBKRKSA-N
XLogP2.29
TPSA83.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.29
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine (CID 174438900) is 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine is [H]/N=C1\C(C)C=C([N+](=O)[O-])N1c1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine?
The InChIKey is YWHHQGNYCSWTHR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-6-4-9(15(16)17)14(10(6)12)7-2-3-8(11)13-5-7/h2-6,12H,1H3/b12-10+.
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine?
1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine has a molecular weight of 252.66 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-methyl-5-nitro-3H-pyrrol-2-imine is sourced from PubChem (CID 174438900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).