(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate

C15H14N2O5 — CID 21397611

IUPAC(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
SMILESCc1ccccc1OC(=O)NCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O5/c1-11-4-2-3-5-14(11)22-15(18)16-10-21-13-8-6-12(7-9-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyXUEZVXHTWIENQL-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.03
Rot. Bonds5

About (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate

(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate (PubChem CID 21397611) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate.

Molecular Properties

Compound Name(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
PubChem CID21397611
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
SMILESCc1ccccc1OC(=O)NCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O5/c1-11-4-2-3-5-14(11)22-15(18)16-10-21-13-8-6-12(7-9-13)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyXUEZVXHTWIENQL-UHFFFAOYSA-N
XLogP3.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-bromo-N-[(4-nitrophenoxy)methyl]acetamide
CID 54478585
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308609
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
N-[2-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate?
The IUPAC name of (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate (CID 21397611) is (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate.
What is the SMILES notation for (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate?
The canonical SMILES for (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate is Cc1ccccc1OC(=O)NCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate?
The InChIKey is XUEZVXHTWIENQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-11-4-2-3-5-14(11)22-15(18)16-10-21-13-8-6-12(7-9-13)17(19)20/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate?
(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate has a molecular weight of 302.29 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate is sourced from PubChem (CID 21397611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).