N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide

C26H20Cl2N6O4 — CID 139076769

IUPACN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1.O=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1
InChIInChI=1S/2C13H10ClN3O2/c2*14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h2*1-8,18H,(H,17,19)/b2*16-8+
InChIKeyQQVPXRCEZUDBMV-ZJRXQVLOSA-N
MW551.39 g/mol
LogP4.41
Rot. Bonds6

About N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 139076769) has the molecular formula C26H20Cl2N6O4 and a molecular weight of 551.39 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID139076769
Molecular FormulaC26H20Cl2N6O4
Molecular Weight551.39 g/mol
Exact Mass550.09
IUPAC NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1.O=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1
InChIInChI=1S/2C13H10ClN3O2/c2*14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h2*1-8,18H,(H,17,19)/b2*16-8+
InChIKeyQQVPXRCEZUDBMV-ZJRXQVLOSA-N
XLogP4.41
TPSA149.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 139076769) is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1.O=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is QQVPXRCEZUDBMV-ZJRXQVLOSA-N. The full InChI is InChI=1S/2C13H10ClN3O2/c2*14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h2*1-8,18H,(H,17,19)/b2*16-8+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 551.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 139076769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).