benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate

C19H20N2O6 — CID 70215142

IUPACbenzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate
SMILESO=C(CCN(CCO)C(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c22-13-12-20(19(24)27-14-15-6-2-1-3-7-15)11-10-18(23)16-8-4-5-9-17(16)21(25)26/h1-9,22H,10-14H2
InChIKeyTUIJFQWICMQUET-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.80
Rot. Bonds9

About benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate

benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate (PubChem CID 70215142) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate
PubChem CID70215142
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namebenzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate
SMILESO=C(CCN(CCO)C(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c22-13-12-20(19(24)27-14-15-6-2-1-3-7-15)11-10-18(23)16-8-4-5-9-17(16)21(25)26/h1-9,22H,10-14H2
InChIKeyTUIJFQWICMQUET-UHFFFAOYSA-N
XLogP2.80
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200
N-(3-amino-3-oxopropyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790194
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
CID 119085797
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
2-amino-N,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate
CID 19878623
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate (CID 70215142) is benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate is O=C(CCN(CCO)C(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate?
The InChIKey is TUIJFQWICMQUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c22-13-12-20(19(24)27-14-15-6-2-1-3-7-15)11-10-18(23)16-8-4-5-9-17(16)21(25)26/h1-9,22H,10-14H2.
What are the key properties of benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate?
benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate has a molecular weight of 372.38 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 70215142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).