1-nitro-2-propan-2-yl-3-tridecylbenzene

C22H37NO2 — CID 154364916

IUPAC1-nitro-2-propan-2-yl-3-tridecylbenzene
SMILESCCCCCCCCCCCCCc1cccc([N+](=O)[O-])c1C(C)C
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(23(24)25)22(20)19(2)3/h15,17-19H,4-14,16H2,1-3H3
InChIKeyNDHFLCZBXWKTOX-UHFFFAOYSA-N
MW347.54 g/mol
LogP7.57
Rot. Bonds14

About 1-nitro-2-propan-2-yl-3-tridecylbenzene

1-nitro-2-propan-2-yl-3-tridecylbenzene (PubChem CID 154364916) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 1-nitro-2-propan-2-yl-3-tridecylbenzene.

Molecular Properties

Compound Name1-nitro-2-propan-2-yl-3-tridecylbenzene
PubChem CID154364916
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name1-nitro-2-propan-2-yl-3-tridecylbenzene
SMILESCCCCCCCCCCCCCc1cccc([N+](=O)[O-])c1C(C)C
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(23(24)25)22(20)19(2)3/h15,17-19H,4-14,16H2,1-3H3
InChIKeyNDHFLCZBXWKTOX-UHFFFAOYSA-N
XLogP7.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 139904713
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CID 123934054
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CID 170184203
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline
CID 167568190
2-dodecyl-3-nitrobenzamide
CID 151255617
1-(4-bromoheptyl)-2-nitrobenzene
CID 55219833
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-propan-2-yl-3-tridecylbenzene?
The IUPAC name of 1-nitro-2-propan-2-yl-3-tridecylbenzene (CID 154364916) is 1-nitro-2-propan-2-yl-3-tridecylbenzene.
What is the SMILES notation for 1-nitro-2-propan-2-yl-3-tridecylbenzene?
The canonical SMILES for 1-nitro-2-propan-2-yl-3-tridecylbenzene is CCCCCCCCCCCCCc1cccc([N+](=O)[O-])c1C(C)C.
What is the InChIKey of 1-nitro-2-propan-2-yl-3-tridecylbenzene?
The InChIKey is NDHFLCZBXWKTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(23(24)25)22(20)19(2)3/h15,17-19H,4-14,16H2,1-3H3.
What are the key properties of 1-nitro-2-propan-2-yl-3-tridecylbenzene?
1-nitro-2-propan-2-yl-3-tridecylbenzene has a molecular weight of 347.54 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-propan-2-yl-3-tridecylbenzene is sourced from PubChem (CID 154364916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).