1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate

C15H16ClN3O3 — CID 70517104

IUPAC1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
SMILESCCC(CCl)OC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C15H16ClN3O3/c1-2-12(9-16)22-15(21)17-11-5-3-10(4-6-11)13-7-8-14(20)19-18-13/h3-8,12H,2,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyPXUVINUIAVYPLW-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.00
Rot. Bonds5

About 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate

1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate (PubChem CID 70517104) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Name1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
PubChem CID70517104
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
SMILESCCC(CCl)OC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C15H16ClN3O3/c1-2-12(9-16)22-15(21)17-11-5-3-10(4-6-11)13-7-8-14(20)19-18-13/h3-8,12H,2,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyPXUVINUIAVYPLW-UHFFFAOYSA-N
XLogP3.00
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70517249
2-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 70517834
2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70522133
(4-chlorophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516403
3-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
CID 70515718
2-fluoro-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 70518619
cyclobutyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516961
(4-cyanophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70518559
2,2-dimethyl-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 70518829
1-chloro-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]cyclobutane-1-carboxamide
CID 70518361
methyl N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 108747797
S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate
CID 88729986

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The IUPAC name of 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate (CID 70517104) is 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate.
What is the SMILES notation for 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The canonical SMILES for 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate is CCC(CCl)OC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The InChIKey is PXUVINUIAVYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-2-12(9-16)22-15(21)17-11-5-3-10(4-6-11)13-7-8-14(20)19-18-13/h3-8,12H,2,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate has a molecular weight of 321.76 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate is sourced from PubChem (CID 70517104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).