1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene

C12H16ClNO2 — CID 63202680

IUPAC1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
SMILESCCC(c1ccc(C)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C12H16ClNO2/c1-4-10(9(3)13)11-6-5-8(2)7-12(11)14(15)16/h5-7,9-10H,4H2,1-3H3
InChIKeyAGLWZKOHRLZGPX-UHFFFAOYSA-N
MW241.72 g/mol
LogP4.02
Rot. Bonds4

About 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene

1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene (PubChem CID 63202680) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
PubChem CID63202680
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
SMILESCCC(c1ccc(C)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C12H16ClNO2/c1-4-10(9(3)13)11-6-5-8(2)7-12(11)14(15)16/h5-7,9-10H,4H2,1-3H3
InChIKeyAGLWZKOHRLZGPX-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 54.02
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

1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
CID 83007945
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
2-(2-chloropentan-3-yl)-5-methyl-3-nitropyridine
CID 66277888
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63599420
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene (CID 63202680) is 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene is CCC(c1ccc(C)cc1[N+](=O)[O-])C(C)Cl.
What is the InChIKey of 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene?
The InChIKey is AGLWZKOHRLZGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-4-10(9(3)13)11-6-5-8(2)7-12(11)14(15)16/h5-7,9-10H,4H2,1-3H3.
What are the key properties of 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene?
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene has a molecular weight of 241.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 63202680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).