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

C14H14ClN3O3 — CID 70517249

IUPAC3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)OCCCCl
InChIInChI=1S/C14H14ClN3O3/c15-8-1-9-21-14(20)16-11-4-2-10(3-5-11)12-6-7-13(19)18-17-12/h2-7H,1,8-9H2,(H,16,20)(H,18,19)
InChIKeyKVOBARWXBQUTOS-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.61
Rot. Bonds5

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

3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate (PubChem CID 70517249) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Name3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
PubChem CID70517249
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)OCCCCl
InChIInChI=1S/C14H14ClN3O3/c15-8-1-9-21-14(20)16-11-4-2-10(3-5-11)12-6-7-13(19)18-17-12/h2-7H,1,8-9H2,(H,16,20)(H,18,19)
InChIKeyKVOBARWXBQUTOS-UHFFFAOYSA-N
XLogP2.61
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70522133
1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70517104
(4-chlorophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516403
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
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
3-[4-(2-aminoethoxy)phenyl]-1H-pyridazin-6-one
CID 14884403
1-chloro-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]cyclobutane-1-carboxamide
CID 70518361
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
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 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The IUPAC name of 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate (CID 70517249) is 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate.
What is the SMILES notation for 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The canonical SMILES for 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate is O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)OCCCCl.
What is the InChIKey of 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
The InChIKey is KVOBARWXBQUTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-8-1-9-21-14(20)16-11-4-2-10(3-5-11)12-6-7-13(19)18-17-12/h2-7H,1,8-9H2,(H,16,20)(H,18,19).
What are the key properties of 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate?
3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate has a molecular weight of 307.74 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate is sourced from PubChem (CID 70517249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).