benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate

C16H16N2O6 — CID 19878623

IUPACbenzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCO)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C16H16N2O6/c19-9-8-17(14-7-6-13(18(22)23)10-15(14)20)16(21)24-11-12-4-2-1-3-5-12/h1-7,10,19-20H,8-9,11H2
InChIKeyPEWFXNCMDVRGFG-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.44
Rot. Bonds6

About benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate

benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate (PubChem CID 19878623) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate
PubChem CID19878623
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namebenzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCO)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C16H16N2O6/c19-9-8-17(14-7-6-13(18(22)23)10-15(14)20)16(21)24-11-12-4-2-1-3-5-12/h1-7,10,19-20H,8-9,11H2
InChIKeyPEWFXNCMDVRGFG-UHFFFAOYSA-N
XLogP2.44
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
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 N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea
CID 54359189
benzyl N-(2-hydroxyethyl)-N-[3-(2-nitrophenyl)-3-oxopropyl]carbamate
CID 70215142
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
CID 18180237
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate?
The IUPAC name of benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate (CID 19878623) is benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate.
What is the SMILES notation for benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate?
The canonical SMILES for benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate is O=C(OCc1ccccc1)N(CCO)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate?
The InChIKey is PEWFXNCMDVRGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-9-8-17(14-7-6-13(18(22)23)10-15(14)20)16(21)24-11-12-4-2-1-3-5-12/h1-7,10,19-20H,8-9,11H2.
What are the key properties of benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate?
benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate has a molecular weight of 332.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate is sourced from PubChem (CID 19878623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).