[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate

C16H16N2O6 — CID 178080051

IUPAC[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
SMILESCc1cc(N(C)O)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6/c1-11-9-14(17(2)20)4-3-12(11)10-23-16(19)24-15-7-5-13(6-8-15)18(21)22/h3-9,20H,10H2,1-2H3
InChIKeyPELAXEDUIBOPLY-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.44
Rot. Bonds5

About [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate

[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 178080051) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
PubChem CID178080051
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
SMILESCc1cc(N(C)O)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6/c1-11-9-14(17(2)20)4-3-12(11)10-23-16(19)24-15-7-5-13(6-8-15)18(21)22/h3-9,20H,10H2,1-2H3
InChIKeyPELAXEDUIBOPLY-UHFFFAOYSA-N
XLogP3.44
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methyl-2-nitrophenyl]methyl (4-nitrophenyl) carbonate
CID 158084344
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate
CID 70101379

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate (CID 178080051) is [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate is Cc1cc(N(C)O)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is PELAXEDUIBOPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-11-9-14(17(2)20)4-3-12(11)10-23-16(19)24-15-7-5-13(6-8-15)18(21)22/h3-9,20H,10H2,1-2H3.
What are the key properties of [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate?
[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 332.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 178080051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).