2-dodecyl-3-nitrobenzamide

C19H30N2O3 — CID 151255617

IUPAC2-dodecyl-3-nitrobenzamide
SMILESCCCCCCCCCCCCc1c(C(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19(20)22)14-12-15-18(16)21(23)24/h12,14-15H,2-11,13H2,1H3,(H2,20,22)
InChIKeyNTGNXDRRLKPDAQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.16
Rot. Bonds13

About 2-dodecyl-3-nitrobenzamide

2-dodecyl-3-nitrobenzamide (PubChem CID 151255617) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-dodecyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-dodecyl-3-nitrobenzamide
PubChem CID151255617
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name2-dodecyl-3-nitrobenzamide
SMILESCCCCCCCCCCCCc1c(C(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19(20)22)14-12-15-18(16)21(23)24/h12,14-15H,2-11,13H2,1H3,(H2,20,22)
InChIKeyNTGNXDRRLKPDAQ-UHFFFAOYSA-N
XLogP5.16
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide
CID 175126140
2,4-dinitro-3-pentadecylphenol
CID 102468325
2-ethyl-3-nitrobenzoate
CID 21114937
2,3-dihexyl-4-methylbenzamide
CID 154326325
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
2-octylbenzamide
CID 11148995
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
2-amino-3-nitro-N-octylbenzamide
CID 115936915
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-nitrobenzamide?
The IUPAC name of 2-dodecyl-3-nitrobenzamide (CID 151255617) is 2-dodecyl-3-nitrobenzamide.
What is the SMILES notation for 2-dodecyl-3-nitrobenzamide?
The canonical SMILES for 2-dodecyl-3-nitrobenzamide is CCCCCCCCCCCCc1c(C(N)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-dodecyl-3-nitrobenzamide?
The InChIKey is NTGNXDRRLKPDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19(20)22)14-12-15-18(16)21(23)24/h12,14-15H,2-11,13H2,1H3,(H2,20,22).
What are the key properties of 2-dodecyl-3-nitrobenzamide?
2-dodecyl-3-nitrobenzamide has a molecular weight of 334.46 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-nitrobenzamide is sourced from PubChem (CID 151255617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).