1-ethyl-2-nitro-3-pentylbenzene

C13H19NO2 — CID 139904713

IUPAC1-ethyl-2-nitro-3-pentylbenzene
SMILESCCCCCc1cccc(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19NO2/c1-3-5-6-8-12-10-7-9-11(4-2)13(12)14(15)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyQZHXPQPDEPCTHQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.89
Rot. Bonds6

About 1-ethyl-2-nitro-3-pentylbenzene

1-ethyl-2-nitro-3-pentylbenzene (PubChem CID 139904713) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-ethyl-2-nitro-3-pentylbenzene.

Molecular Properties

Compound Name1-ethyl-2-nitro-3-pentylbenzene
PubChem CID139904713
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-ethyl-2-nitro-3-pentylbenzene
SMILESCCCCCc1cccc(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19NO2/c1-3-5-6-8-12-10-7-9-11(4-2)13(12)14(15)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyQZHXPQPDEPCTHQ-UHFFFAOYSA-N
XLogP3.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.89
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

4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
3-butyl-2-nitrobenzoic acid
CID 68623625
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
1-ethyl-2-henicosylbenzene
CID 141174443
1-nitro-2-propan-2-yl-3-tridecylbenzene
CID 154364916
2-nitro-1,3-dioctoxybenzene
CID 537243
(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium
CID 135743957
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene
CID 20512601
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-nitro-3-pentylbenzene?
The IUPAC name of 1-ethyl-2-nitro-3-pentylbenzene (CID 139904713) is 1-ethyl-2-nitro-3-pentylbenzene.
What is the SMILES notation for 1-ethyl-2-nitro-3-pentylbenzene?
The canonical SMILES for 1-ethyl-2-nitro-3-pentylbenzene is CCCCCc1cccc(CC)c1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-nitro-3-pentylbenzene?
The InChIKey is QZHXPQPDEPCTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-6-8-12-10-7-9-11(4-2)13(12)14(15)16/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 1-ethyl-2-nitro-3-pentylbenzene?
1-ethyl-2-nitro-3-pentylbenzene has a molecular weight of 221.30 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-nitro-3-pentylbenzene is sourced from PubChem (CID 139904713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).