phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate

C18H20N2O6 — CID 141451542

IUPACphenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate
SMILESCCOc1cc([N+](=O)[O-])c(OCC)cc1CNC(=O)Oc1ccccc1
InChIInChI=1S/C18H20N2O6/c1-3-24-16-11-15(20(22)23)17(25-4-2)10-13(16)12-19-18(21)26-14-8-6-5-7-9-14/h5-11H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyWKUQSGGRBDJGJM-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.68
Rot. Bonds8

About phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate

phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate (PubChem CID 141451542) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate
PubChem CID141451542
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namephenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate
SMILESCCOc1cc([N+](=O)[O-])c(OCC)cc1CNC(=O)Oc1ccccc1
InChIInChI=1S/C18H20N2O6/c1-3-24-16-11-15(20(22)23)17(25-4-2)10-13(16)12-19-18(21)26-14-8-6-5-7-9-14/h5-11H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyWKUQSGGRBDJGJM-UHFFFAOYSA-N
XLogP3.68
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.68
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

[2-[(2,5-diethoxy-4-nitrophenyl)methyl]phenyl] carbamate
CID 150318570
5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
CID 141452117
2-(2-bromo-4,5-diethoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 55798813
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid
CID 174498937
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
(2-nitrophenyl)methylcarbamic acid
CID 18621803
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate?
The IUPAC name of phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate (CID 141451542) is phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate?
The canonical SMILES for phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate is CCOc1cc([N+](=O)[O-])c(OCC)cc1CNC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate?
The InChIKey is WKUQSGGRBDJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-3-24-16-11-15(20(22)23)17(25-4-2)10-13(16)12-19-18(21)26-14-8-6-5-7-9-14/h5-11H,3-4,12H2,1-2H3,(H,19,21).
What are the key properties of phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate?
phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate has a molecular weight of 360.37 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 141451542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).