1-(3-chloropentyl)-2,4-dinitrobenzene

C11H13ClN2O4 — CID 66221149

IUPAC1-(3-chloropentyl)-2,4-dinitrobenzene
SMILESCCC(Cl)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-9(12)5-3-8-4-6-10(13(15)16)7-11(8)14(17)18/h4,6-7,9H,2-3,5H2,1H3
InChIKeySXZHVSHAXQJFML-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.45
Rot. Bonds6

About 1-(3-chloropentyl)-2,4-dinitrobenzene

1-(3-chloropentyl)-2,4-dinitrobenzene (PubChem CID 66221149) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-(3-chloropentyl)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(3-chloropentyl)-2,4-dinitrobenzene
PubChem CID66221149
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name1-(3-chloropentyl)-2,4-dinitrobenzene
SMILESCCC(Cl)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-9(12)5-3-8-4-6-10(13(15)16)7-11(8)14(17)18/h4,6-7,9H,2-3,5H2,1H3
InChIKeySXZHVSHAXQJFML-UHFFFAOYSA-N
XLogP3.45
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
(2S)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 124673248
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 71607503
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropentyl)-2,4-dinitrobenzene?
The IUPAC name of 1-(3-chloropentyl)-2,4-dinitrobenzene (CID 66221149) is 1-(3-chloropentyl)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(3-chloropentyl)-2,4-dinitrobenzene?
The canonical SMILES for 1-(3-chloropentyl)-2,4-dinitrobenzene is CCC(Cl)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloropentyl)-2,4-dinitrobenzene?
The InChIKey is SXZHVSHAXQJFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-2-9(12)5-3-8-4-6-10(13(15)16)7-11(8)14(17)18/h4,6-7,9H,2-3,5H2,1H3.
What are the key properties of 1-(3-chloropentyl)-2,4-dinitrobenzene?
1-(3-chloropentyl)-2,4-dinitrobenzene has a molecular weight of 272.69 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropentyl)-2,4-dinitrobenzene is sourced from PubChem (CID 66221149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).