N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide

C13H13N5O4 — CID 26446006

IUPACN-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H13N5O4/c19-12-6-5-11(16-17-12)13(20)15-8-7-14-9-1-3-10(4-2-9)18(21)22/h1-6,14H,7-8H2,(H,15,20)(H,17,19)
InChIKeyYXVACGIBQYDXBX-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.52
Rot. Bonds6

About N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 26446006) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID26446006
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C13H13N5O4/c19-12-6-5-11(16-17-12)13(20)15-8-7-14-9-1-3-10(4-2-9)18(21)22/h1-6,14H,7-8H2,(H,15,20)(H,17,19)
InChIKeyYXVACGIBQYDXBX-UHFFFAOYSA-N
XLogP0.52
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 26446006) is N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is YXVACGIBQYDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c19-12-6-5-11(16-17-12)13(20)15-8-7-14-9-1-3-10(4-2-9)18(21)22/h1-6,14H,7-8H2,(H,15,20)(H,17,19).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 26446006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).