phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate

C16H16N2O5 — CID 137370231

IUPACphenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
SMILESCOc1cccc([N+](=O)[O-])c1CN(C)C(=O)Oc1ccccc1
InChIInChI=1S/C16H16N2O5/c1-17(16(19)23-12-7-4-3-5-8-12)11-13-14(18(20)21)9-6-10-15(13)22-2/h3-10H,11H2,1-2H3
InChIKeyQYTIZINFBXBWOH-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.23
Rot. Bonds5

About phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate

phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate (PubChem CID 137370231) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
PubChem CID137370231
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namephenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
SMILESCOc1cccc([N+](=O)[O-])c1CN(C)C(=O)Oc1ccccc1
InChIInChI=1S/C16H16N2O5/c1-17(16(19)23-12-7-4-3-5-8-12)11-13-14(18(20)21)9-6-10-15(13)22-2/h3-10H,11H2,1-2H3
InChIKeyQYTIZINFBXBWOH-UHFFFAOYSA-N
XLogP3.23
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid
CID 18444468
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
CID 160738129
CID 160738129
1-(2-nitro-6-phenoxyphenyl)propan-1-one
CID 174888604
N-methyl-2-nitro-N-(2-phenoxyphenyl)benzamide
CID 60606388
bis[2-(iodomethyl)-3-nitrophenyl] carbonate
CID 87786814
phenyl N-[(3-hydroxyphenyl)methyl]-N-methylcarbamate
CID 64592873
phenyl N-(ethylsulfanylmethyl)-N-methylcarbamate
CID 22245503
phenyl N-[[4-(dimethylamino)phenyl]methyl]-N-methylcarbamate
CID 60655551
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate (CID 137370231) is phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate is COc1cccc([N+](=O)[O-])c1CN(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate?
The InChIKey is QYTIZINFBXBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-17(16(19)23-12-7-4-3-5-8-12)11-13-14(18(20)21)9-6-10-15(13)22-2/h3-10H,11H2,1-2H3.
What are the key properties of phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate?
phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate has a molecular weight of 316.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 137370231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).