1-(4-chloro-3-methylpentyl)-2-nitrobenzene

C12H16ClNO2 — CID 63062823

IUPAC1-(4-chloro-3-methylpentyl)-2-nitrobenzene
SMILESCC(Cl)C(C)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO2/c1-9(10(2)13)7-8-11-5-3-4-6-12(11)14(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXOZXGEYVTAOPAO-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.79
Rot. Bonds5

About 1-(4-chloro-3-methylpentyl)-2-nitrobenzene

1-(4-chloro-3-methylpentyl)-2-nitrobenzene (PubChem CID 63062823) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpentyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chloro-3-methylpentyl)-2-nitrobenzene
PubChem CID63062823
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-(4-chloro-3-methylpentyl)-2-nitrobenzene
SMILESCC(Cl)C(C)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO2/c1-9(10(2)13)7-8-11-5-3-4-6-12(11)14(15)16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXOZXGEYVTAOPAO-UHFFFAOYSA-N
XLogP3.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
N-ethyl-2-methyl-6-(2-nitrophenyl)hexan-3-amine
CID 63063846
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
CID 65017978
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpentyl)-2-nitrobenzene?
The IUPAC name of 1-(4-chloro-3-methylpentyl)-2-nitrobenzene (CID 63062823) is 1-(4-chloro-3-methylpentyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-chloro-3-methylpentyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-chloro-3-methylpentyl)-2-nitrobenzene is CC(Cl)C(C)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-3-methylpentyl)-2-nitrobenzene?
The InChIKey is XOZXGEYVTAOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(10(2)13)7-8-11-5-3-4-6-12(11)14(15)16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylpentyl)-2-nitrobenzene?
1-(4-chloro-3-methylpentyl)-2-nitrobenzene has a molecular weight of 241.72 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylpentyl)-2-nitrobenzene is sourced from PubChem (CID 63062823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).