decyl 2-nitrobenzenecarboximidate

C17H26N2O3 — CID 11722704

IUPACdecyl 2-nitrobenzenecarboximidate
SMILES[H]/N=C(\OCCCCCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-8-11-14-22-17(18)15-12-9-10-13-16(15)19(20)21/h9-10,12-13,18H,2-8,11,14H2,1H3/b18-17-
InChIKeyIZZJGUFTUSKFSJ-ZCXUNETKSA-N
MW306.41 g/mol
LogP5.08
Rot. Bonds11

About decyl 2-nitrobenzenecarboximidate

decyl 2-nitrobenzenecarboximidate (PubChem CID 11722704) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is decyl 2-nitrobenzenecarboximidate.

Molecular Properties

Compound Namedecyl 2-nitrobenzenecarboximidate
PubChem CID11722704
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namedecyl 2-nitrobenzenecarboximidate
SMILES[H]/N=C(\OCCCCCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-8-11-14-22-17(18)15-12-9-10-13-16(15)19(20)21/h9-10,12-13,18H,2-8,11,14H2,1H3/b18-17-
InChIKeyIZZJGUFTUSKFSJ-ZCXUNETKSA-N
XLogP5.08
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene
CID 102420853
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
2-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
2-nitrophenol;octadecan-1-amine
CID 86091351
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of decyl 2-nitrobenzenecarboximidate?
The IUPAC name of decyl 2-nitrobenzenecarboximidate (CID 11722704) is decyl 2-nitrobenzenecarboximidate.
What is the SMILES notation for decyl 2-nitrobenzenecarboximidate?
The canonical SMILES for decyl 2-nitrobenzenecarboximidate is [H]/N=C(\OCCCCCCCCCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of decyl 2-nitrobenzenecarboximidate?
The InChIKey is IZZJGUFTUSKFSJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-8-11-14-22-17(18)15-12-9-10-13-16(15)19(20)21/h9-10,12-13,18H,2-8,11,14H2,1H3/b18-17-.
What are the key properties of decyl 2-nitrobenzenecarboximidate?
decyl 2-nitrobenzenecarboximidate has a molecular weight of 306.41 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-nitrobenzenecarboximidate is sourced from PubChem (CID 11722704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).