4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide

C14H11ClN4O2 — CID 116787631

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2ccc(=O)[nH]n2)cc1Cl
InChIInChI=1S/C14H11ClN4O2/c15-11-8-10(4-3-9(11)2-1-7-16)14(21)17-12-5-6-13(20)19-18-12/h3-6,8H,7,16H2,(H,19,20)(H,17,18,21)
InChIKeyOFMLRHNSFSXSGR-UHFFFAOYSA-N
MW302.72 g/mol
LogP0.99
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide (PubChem CID 116787631) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
PubChem CID116787631
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2ccc(=O)[nH]n2)cc1Cl
InChIInChI=1S/C14H11ClN4O2/c15-11-8-10(4-3-9(11)2-1-7-16)14(21)17-12-5-6-13(20)19-18-12/h3-6,8H,7,16H2,(H,19,20)(H,17,18,21)
InChIKeyOFMLRHNSFSXSGR-UHFFFAOYSA-N
XLogP0.99
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide (CID 116787631) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide is NCC#Cc1ccc(C(=O)Nc2ccc(=O)[nH]n2)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
The InChIKey is OFMLRHNSFSXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c15-11-8-10(4-3-9(11)2-1-7-16)14(21)17-12-5-6-13(20)19-18-12/h3-6,8H,7,16H2,(H,19,20)(H,17,18,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide has a molecular weight of 302.72 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide is sourced from PubChem (CID 116787631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).