(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate

C22H18N4O8 — CID 57126958

IUPAC(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O8/c27-21(33-19-9-5-17(6-10-19)25(29)30)23-13-15-1-2-16(4-3-15)14-24-22(28)34-20-11-7-18(8-12-20)26(31)32/h1-12H,13-14H2,(H,23,27)(H,24,28)
InChIKeyIPHLBEPHUOLBDH-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.08
Rot. Bonds8

About (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate

(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 57126958) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID57126958
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC Name(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O8/c27-21(33-19-9-5-17(6-10-19)25(29)30)23-13-15-1-2-16(4-3-15)14-24-22(28)34-20-11-7-18(8-12-20)26(31)32/h1-12H,13-14H2,(H,23,27)(H,24,28)
InChIKeyIPHLBEPHUOLBDH-UHFFFAOYSA-N
XLogP4.08
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
CID 145149268
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
(4-nitrophenyl) N-[(4-bromophenyl)methoxy]carbamate
CID 141294048
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate (CID 57126958) is (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate is O=C(NCc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is IPHLBEPHUOLBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8/c27-21(33-19-9-5-17(6-10-19)25(29)30)23-13-15-1-2-16(4-3-15)14-24-22(28)34-20-11-7-18(8-12-20)26(31)32/h1-12H,13-14H2,(H,23,27)(H,24,28).
What are the key properties of (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate?
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 466.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 57126958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).