[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate

C16H19N3O5 — CID 70567380

IUPAC[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
SMILESCC1=NNC(C)=C(OC(=O)OC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-9(2)23-16(20)24-15-11(4)18-17-10(3)14(15)12-7-5-6-8-13(12)19(21)22/h5-9,14,18H,1-4H3
InChIKeyKZQRWRDTUGYDIQ-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.45
Rot. Bonds4

About [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate

[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate (PubChem CID 70567380) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
PubChem CID70567380
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
SMILESCC1=NNC(C)=C(OC(=O)OC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-9(2)23-16(20)24-15-11(4)18-17-10(3)14(15)12-7-5-6-8-13(12)19(21)22/h5-9,14,18H,1-4H3
InChIKeyKZQRWRDTUGYDIQ-UHFFFAOYSA-N
XLogP3.45
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-(2-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] propan-2-yl carbonate
CID 70516638
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
3-ethoxycarbonyl-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-5-carboxylic acid
CID 10958547
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
propan-2-yl 2-amino-7-methyl-5-(2-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135464272
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760038
5-O-tert-butyl 3-O-ethyl 6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 11036547
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189

Frequently Asked Questions

What is the IUPAC name of [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate?
The IUPAC name of [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate (CID 70567380) is [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate.
What is the SMILES notation for [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate?
The canonical SMILES for [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate is CC1=NNC(C)=C(OC(=O)OC(C)C)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate?
The InChIKey is KZQRWRDTUGYDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(2)23-16(20)24-15-11(4)18-17-10(3)14(15)12-7-5-6-8-13(12)19(21)22/h5-9,14,18H,1-4H3.
What are the key properties of [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate?
[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate has a molecular weight of 333.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate is sourced from PubChem (CID 70567380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).