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

C13H12BrN3O3 — CID 70522133

IUPAC2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)OCCBr
InChIInChI=1S/C13H12BrN3O3/c14-7-8-20-13(19)15-10-3-1-9(2-4-10)11-5-6-12(18)17-16-11/h1-6H,7-8H2,(H,15,19)(H,17,18)
InChIKeyROHIHSWNSVYGCH-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.38
Rot. Bonds4

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

2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate (PubChem CID 70522133) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
PubChem CID70522133
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)OCCBr
InChIInChI=1S/C13H12BrN3O3/c14-7-8-20-13(19)15-10-3-1-9(2-4-10)11-5-6-12(18)17-16-11/h1-6H,7-8H2,(H,15,19)(H,17,18)
InChIKeyROHIHSWNSVYGCH-UHFFFAOYSA-N
XLogP2.38
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.38
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-fluoro-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 70518619
2-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 70517834
3-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
CID 70515718
cyclobutyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516961
(4-chlorophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516403
1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70517104
(4-cyanophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70518559
S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate
CID 88729986
3-[4-(2-aminoethoxy)phenyl]-1H-pyridazin-6-one
CID 14884403
2-bromoethyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 103970519
2,2-dimethyl-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 70518829

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The IUPAC name of 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate (CID 70522133) is 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate.
What is the SMILES notation for 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The canonical SMILES for 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate is O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)OCCBr.
What is the InChIKey of 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The InChIKey is ROHIHSWNSVYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-7-8-20-13(19)15-10-3-1-9(2-4-10)11-5-6-12(18)17-16-11/h1-6H,7-8H2,(H,15,19)(H,17,18).
What are the key properties of 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate has a molecular weight of 338.16 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate is sourced from PubChem (CID 70522133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).