phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate

C15H14N2O5 — CID 136825589

IUPACphenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc([N+](=O)[O-])ccc1O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H14N2O5/c1-16(15(19)22-13-5-3-2-4-6-13)10-11-9-12(17(20)21)7-8-14(11)18/h2-9,18H,10H2,1H3
InChIKeyDUDMWQBPPCGWCD-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.93
Rot. Bonds4

About phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate

phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate (PubChem CID 136825589) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
PubChem CID136825589
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namephenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc([N+](=O)[O-])ccc1O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H14N2O5/c1-16(15(19)22-13-5-3-2-4-6-13)10-11-9-12(17(20)21)7-8-14(11)18/h2-9,18H,10H2,1H3
InChIKeyDUDMWQBPPCGWCD-UHFFFAOYSA-N
XLogP2.93
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
CID 137370231
2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
CID 4598478
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 163138458
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
3-[(5-bromo-2-hydroxyphenyl)methyl-methylcarbamoyl]oxy-N-hydroxybenzeneamine oxide
CID 163138457

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate (CID 136825589) is phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate is CN(Cc1cc([N+](=O)[O-])ccc1O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate?
The InChIKey is DUDMWQBPPCGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-16(15(19)22-13-5-3-2-4-6-13)10-11-9-12(17(20)21)7-8-14(11)18/h2-9,18H,10H2,1H3.
What are the key properties of phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate?
phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate has a molecular weight of 302.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 136825589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).