(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate

C16H23N3O6 — CID 58710937

IUPAC(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-5-10-17(11-6-4-2)16(20)25-12-13-14(18(21)22)8-7-9-15(13)19(23)24/h7-9H,3-6,10-12H2,1-2H3
InChIKeyOSGACJWSJJLRRE-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.04
Rot. Bonds10

About (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate

(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate (PubChem CID 58710937) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate.

Molecular Properties

Compound Name(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
PubChem CID58710937
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-5-10-17(11-6-4-2)16(20)25-12-13-14(18(21)22)8-7-9-15(13)19(23)24/h7-9H,3-6,10-12H2,1-2H3
InChIKeyOSGACJWSJJLRRE-UHFFFAOYSA-N
XLogP4.04
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
2-butyl-3,6-dinitrophenol
CID 101292289
2-ethyl-3-nitrophenol
CID 59302303
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
CID 122693836
2-dodecyl-3-nitrobenzamide
CID 151255617
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
(2-nitrophenyl)methyl N,N-di(nonan-4-yl)carbamate
CID 122693825
2-ethyl-3-nitrobenzoate
CID 21114937

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate?
The IUPAC name of (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate (CID 58710937) is (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate.
What is the SMILES notation for (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate?
The canonical SMILES for (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate is CCCCN(CCCC)C(=O)OCc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate?
The InChIKey is OSGACJWSJJLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-3-5-10-17(11-6-4-2)16(20)25-12-13-14(18(21)22)8-7-9-15(13)19(23)24/h7-9H,3-6,10-12H2,1-2H3.
What are the key properties of (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate?
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate has a molecular weight of 353.38 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl)methyl N,N-dibutylcarbamate is sourced from PubChem (CID 58710937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).