hexan-2-yl N-(3,5-dinitrophenyl)carbamate

C13H17N3O6 — CID 2794480

IUPAChexan-2-yl N-(3,5-dinitrophenyl)carbamate
SMILESCCCCC(C)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O6/c1-3-4-5-9(2)22-13(17)14-10-6-11(15(18)19)8-12(7-10)16(20)21/h6-9H,3-5H2,1-2H3,(H,14,17)
InChIKeyPILSBDLFSXVSIO-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.63
Rot. Bonds7

About hexan-2-yl N-(3,5-dinitrophenyl)carbamate

hexan-2-yl N-(3,5-dinitrophenyl)carbamate (PubChem CID 2794480) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is hexan-2-yl N-(3,5-dinitrophenyl)carbamate.

Molecular Properties

Compound Namehexan-2-yl N-(3,5-dinitrophenyl)carbamate
PubChem CID2794480
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Namehexan-2-yl N-(3,5-dinitrophenyl)carbamate
SMILESCCCCC(C)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O6/c1-3-4-5-9(2)22-13(17)14-10-6-11(15(18)19)8-12(7-10)16(20)21/h6-9H,3-5H2,1-2H3,(H,14,17)
InChIKeyPILSBDLFSXVSIO-UHFFFAOYSA-N
XLogP3.63
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
CID 2794109
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
butyl N-(4-nitrophenyl)carbamate
CID 522878
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
propyl N-(3-nitrophenyl)carbamate
CID 522989
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate
CID 19884352
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl N-(3,5-dinitrophenyl)carbamate?
The IUPAC name of hexan-2-yl N-(3,5-dinitrophenyl)carbamate (CID 2794480) is hexan-2-yl N-(3,5-dinitrophenyl)carbamate.
What is the SMILES notation for hexan-2-yl N-(3,5-dinitrophenyl)carbamate?
The canonical SMILES for hexan-2-yl N-(3,5-dinitrophenyl)carbamate is CCCCC(C)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of hexan-2-yl N-(3,5-dinitrophenyl)carbamate?
The InChIKey is PILSBDLFSXVSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-3-4-5-9(2)22-13(17)14-10-6-11(15(18)19)8-12(7-10)16(20)21/h6-9H,3-5H2,1-2H3,(H,14,17).
What are the key properties of hexan-2-yl N-(3,5-dinitrophenyl)carbamate?
hexan-2-yl N-(3,5-dinitrophenyl)carbamate has a molecular weight of 311.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl N-(3,5-dinitrophenyl)carbamate is sourced from PubChem (CID 2794480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).