2-(2-nitrophenyl)propyl N-heptoxycarbamate

C17H26N2O5 — CID 59030225

IUPAC2-(2-nitrophenyl)propyl N-heptoxycarbamate
SMILESCCCCCCCONC(=O)OCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O5/c1-3-4-5-6-9-12-24-18-17(20)23-13-14(2)15-10-7-8-11-16(15)19(21)22/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,18,20)
InChIKeyVXPFRJGLMBVJAI-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.33
Rot. Bonds11

About 2-(2-nitrophenyl)propyl N-heptoxycarbamate

2-(2-nitrophenyl)propyl N-heptoxycarbamate (PubChem CID 59030225) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propyl N-heptoxycarbamate.

Molecular Properties

Compound Name2-(2-nitrophenyl)propyl N-heptoxycarbamate
PubChem CID59030225
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name2-(2-nitrophenyl)propyl N-heptoxycarbamate
SMILESCCCCCCCONC(=O)OCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O5/c1-3-4-5-6-9-12-24-18-17(20)23-13-14(2)15-10-7-8-11-16(15)19(21)22/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,18,20)
InChIKeyVXPFRJGLMBVJAI-UHFFFAOYSA-N
XLogP4.33
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate
CID 59030224
ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
CID 134865784
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
1-icosan-8-yl-2-nitrobenzene
CID 175494481
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)propyl N-heptoxycarbamate?
The IUPAC name of 2-(2-nitrophenyl)propyl N-heptoxycarbamate (CID 59030225) is 2-(2-nitrophenyl)propyl N-heptoxycarbamate.
What is the SMILES notation for 2-(2-nitrophenyl)propyl N-heptoxycarbamate?
The canonical SMILES for 2-(2-nitrophenyl)propyl N-heptoxycarbamate is CCCCCCCONC(=O)OCC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)propyl N-heptoxycarbamate?
The InChIKey is VXPFRJGLMBVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-3-4-5-6-9-12-24-18-17(20)23-13-14(2)15-10-7-8-11-16(15)19(21)22/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,18,20).
What are the key properties of 2-(2-nitrophenyl)propyl N-heptoxycarbamate?
2-(2-nitrophenyl)propyl N-heptoxycarbamate has a molecular weight of 338.40 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propyl N-heptoxycarbamate is sourced from PubChem (CID 59030225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).