1-(5-methyldodecan-5-yl)-2-nitrobenzene

C19H31NO2 — CID 134225641

IUPAC1-(5-methyldodecan-5-yl)-2-nitrobenzene
SMILESCCCCCCCC(C)(CCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H31NO2/c1-4-6-8-9-12-16-19(3,15-7-5-2)17-13-10-11-14-18(17)20(21)22/h10-11,13-14H,4-9,12,15-16H2,1-3H3
InChIKeyKHHVIBRYIBVQHF-UHFFFAOYSA-N
MW305.46 g/mol
LogP6.40
Rot. Bonds11

About 1-(5-methyldodecan-5-yl)-2-nitrobenzene

1-(5-methyldodecan-5-yl)-2-nitrobenzene (PubChem CID 134225641) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-(5-methyldodecan-5-yl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(5-methyldodecan-5-yl)-2-nitrobenzene
PubChem CID134225641
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name1-(5-methyldodecan-5-yl)-2-nitrobenzene
SMILESCCCCCCCC(C)(CCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H31NO2/c1-4-6-8-9-12-16-19(3,15-7-5-2)17-13-10-11-14-18(17)20(21)22/h10-11,13-14H,4-9,12,15-16H2,1-3H3
InChIKeyKHHVIBRYIBVQHF-UHFFFAOYSA-N
XLogP6.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 56.40
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

1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585
1-(2-methylpentan-2-yl)-2,3-dinitrobenzene
CID 174533702
1-icosan-8-yl-2-nitrobenzene
CID 175494481
2-nitrophenol;octadecan-1-amine
CID 86091351
1-[butyl(methoxy)phosphoryl]-2-nitrobenzene
CID 117059286
heptyl 2-nitrobenzenesulfonate
CID 19702404
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
2-fluoro-3-(5-methylundecan-5-yl)pyridine
CID 139342335
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyldodecan-5-yl)-2-nitrobenzene?
The IUPAC name of 1-(5-methyldodecan-5-yl)-2-nitrobenzene (CID 134225641) is 1-(5-methyldodecan-5-yl)-2-nitrobenzene.
What is the SMILES notation for 1-(5-methyldodecan-5-yl)-2-nitrobenzene?
The canonical SMILES for 1-(5-methyldodecan-5-yl)-2-nitrobenzene is CCCCCCCC(C)(CCCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-methyldodecan-5-yl)-2-nitrobenzene?
The InChIKey is KHHVIBRYIBVQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-4-6-8-9-12-16-19(3,15-7-5-2)17-13-10-11-14-18(17)20(21)22/h10-11,13-14H,4-9,12,15-16H2,1-3H3.
What are the key properties of 1-(5-methyldodecan-5-yl)-2-nitrobenzene?
1-(5-methyldodecan-5-yl)-2-nitrobenzene has a molecular weight of 305.46 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyldodecan-5-yl)-2-nitrobenzene is sourced from PubChem (CID 134225641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).