(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate

C22H16N6O12 — CID 90355387

IUPAC(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
SMILESO=C(Nc1ccc(NC(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N6O12/c29-21(39-11-15-17(25(31)32)3-1-4-18(15)26(33)34)23-13-7-9-14(10-8-13)24-22(30)40-12-16-19(27(35)36)5-2-6-20(16)28(37)38/h1-10H,11-12H2,(H,23,29)(H,24,30)
InChIKeyQRRQJMKWOMMVIG-UHFFFAOYSA-N
MW556.40 g/mol
LogP4.82
Rot. Bonds10

About (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate

(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate (PubChem CID 90355387) has the molecular formula C22H16N6O12 and a molecular weight of 556.40 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
PubChem CID90355387
Molecular FormulaC22H16N6O12
Molecular Weight556.40 g/mol
Exact Mass556.08
IUPAC Name(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
SMILESO=C(Nc1ccc(NC(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N6O12/c29-21(39-11-15-17(25(31)32)3-1-4-18(15)26(33)34)23-13-7-9-14(10-8-13)24-22(30)40-12-16-19(27(35)36)5-2-6-20(16)28(37)38/h1-10H,11-12H2,(H,23,29)(H,24,30)
InChIKeyQRRQJMKWOMMVIG-UHFFFAOYSA-N
XLogP4.82
TPSA249.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
CID 132556756
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 18381182
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
CID 87975197
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937
bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
CID 91531382
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
(2-nitrophenyl)methyl N-[4-[[4-[(2-nitrophenyl)methoxycarbonylamino]cyclohexa-1,3-dien-1-yl]methyl]cyclohexa-1,3-dien-1-yl]carbamate
CID 163988928
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate (CID 90355387) is (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate is O=C(Nc1ccc(NC(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate?
The InChIKey is QRRQJMKWOMMVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O12/c29-21(39-11-15-17(25(31)32)3-1-4-18(15)26(33)34)23-13-7-9-14(10-8-13)24-22(30)40-12-16-19(27(35)36)5-2-6-20(16)28(37)38/h1-10H,11-12H2,(H,23,29)(H,24,30).
What are the key properties of (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate?
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate has a molecular weight of 556.40 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 90355387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).