(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine

C10H11ClN4O2 — CID 145209645

IUPAC(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine
SMILES[H]/N=C(C)/C(=C(/C)N)c1ccc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C10H11ClN4O2/c1-5(12)9(6(2)13)7-3-4-8(15(16)17)10(11)14-7/h3-4,12H,13H2,1-2H3/b9-6+,12-5+
InChIKeyFCYMKMVJZOGOHJ-CQKKQSJTSA-N
MW254.68 g/mol
LogP2.37
Rot. Bonds3

About (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine

(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine (PubChem CID 145209645) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine
PubChem CID145209645
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Name(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine
SMILES[H]/N=C(C)/C(=C(/C)N)c1ccc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C10H11ClN4O2/c1-5(12)9(6(2)13)7-3-4-8(15(16)17)10(11)14-7/h3-4,12H,13H2,1-2H3/b9-6+,12-5+
InChIKeyFCYMKMVJZOGOHJ-CQKKQSJTSA-N
XLogP2.37
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine?
The IUPAC name of (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine (CID 145209645) is (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine.
What is the SMILES notation for (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine?
The canonical SMILES for (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine is [H]/N=C(C)/C(=C(/C)N)c1ccc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine?
The InChIKey is FCYMKMVJZOGOHJ-CQKKQSJTSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-5(12)9(6(2)13)7-3-4-8(15(16)17)10(11)14-7/h3-4,12H,13H2,1-2H3/b9-6+,12-5+.
What are the key properties of (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine?
(E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine has a molecular weight of 254.68 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-5-nitro-2-pyridinyl)-4-iminopent-2-en-2-amine is sourced from PubChem (CID 145209645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).