2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride

C13H19ClN2O4 — CID 44722546

IUPAC2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
SMILESCC(C)C[NH2+]CCOC(=O)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H18N2O4.ClH/c1-10(2)9-14-6-7-19-13(16)11-4-3-5-12(8-11)15(17)18;/h3-5,8,10,14H,6-7,9H2,1-2H3;1H
InChIKeyPWNZQFHPGVGBDL-UHFFFAOYSA-N
MW302.76 g/mol
LogP-2.03
Rot. Bonds7

About 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride

2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride (PubChem CID 44722546) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride.

Molecular Properties

Compound Name2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
PubChem CID44722546
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
SMILESCC(C)C[NH2+]CCOC(=O)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H18N2O4.ClH/c1-10(2)9-14-6-7-19-13(16)11-4-3-5-12(8-11)15(17)18;/h3-5,8,10,14H,6-7,9H2,1-2H3;1H
InChIKeyPWNZQFHPGVGBDL-UHFFFAOYSA-N
XLogP-2.03
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 3-nitrobenzoate
CID 14027693
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
pyridin-1-ium-1-ylmethyl 3-nitrobenzoate
CID 20560529
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride?
The IUPAC name of 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride (CID 44722546) is 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride.
What is the SMILES notation for 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride?
The canonical SMILES for 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride is CC(C)C[NH2+]CCOC(=O)c1cccc([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride?
The InChIKey is PWNZQFHPGVGBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-10(2)9-14-6-7-19-13(16)11-4-3-5-12(8-11)15(17)18;/h3-5,8,10,14H,6-7,9H2,1-2H3;1H.
What are the key properties of 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride?
2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride has a molecular weight of 302.76 g/mol, XLogP of -2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride is sourced from PubChem (CID 44722546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).