tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate

C17H25N3O6 — CID 21274278

IUPACtert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6/c1-6-8-18(9-7-2)15-13(19(22)23)10-12(11-14(15)20(24)25)16(21)26-17(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyOTARIRHOFWXZDA-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate

tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate (PubChem CID 21274278) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
PubChem CID21274278
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Nametert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O6/c1-6-8-18(9-7-2)15-13(19(22)23)10-12(11-14(15)20(24)25)16(21)26-17(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyOTARIRHOFWXZDA-UHFFFAOYSA-N
XLogP4.08
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
CID 86641737
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
CID 54538994
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
CID 155588880
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
CID 54243892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate?
The IUPAC name of tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate (CID 21274278) is tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate.
What is the SMILES notation for tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate?
The canonical SMILES for tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate is CCCN(CCC)c1c([N+](=O)[O-])cc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate?
The InChIKey is OTARIRHOFWXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-6-8-18(9-7-2)15-13(19(22)23)10-12(11-14(15)20(24)25)16(21)26-17(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate?
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate has a molecular weight of 367.40 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate is sourced from PubChem (CID 21274278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).