2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate

C16H16N2O6 — CID 4276439

IUPAC2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)OCCOc1ccccc1
InChIInChI=1S/C16H16N2O6/c1-22-15-11-12(18(20)21)7-8-14(15)17-16(19)24-10-9-23-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19)
InChIKeyKHBFGIZQMYKYKY-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.23
Rot. Bonds7

About 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate

2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate (PubChem CID 4276439) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate.

Molecular Properties

Compound Name2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
PubChem CID4276439
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)OCCOc1ccccc1
InChIInChI=1S/C16H16N2O6/c1-22-15-11-12(18(20)21)7-8-14(15)17-16(19)24-10-9-23-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19)
InChIKeyKHBFGIZQMYKYKY-UHFFFAOYSA-N
XLogP3.23
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate?
The IUPAC name of 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate (CID 4276439) is 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate.
What is the SMILES notation for 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate?
The canonical SMILES for 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate is COc1cc([N+](=O)[O-])ccc1NC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate?
The InChIKey is KHBFGIZQMYKYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-22-15-11-12(18(20)21)7-8-14(15)17-16(19)24-10-9-23-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19).
What are the key properties of 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate?
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate has a molecular weight of 332.31 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate is sourced from PubChem (CID 4276439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).