4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline

C13H18Cl2N2O2 — CID 115326215

IUPAC4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
SMILESCC(C)CCCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18Cl2N2O2/c1-9(2)5-3-4-6-16-12-7-10(14)11(15)8-13(12)17(18)19/h7-9,16H,3-6H2,1-2H3
InChIKeyJPKDGRUZZMOQMB-UHFFFAOYSA-N
MW305.20 g/mol
LogP5.14
Rot. Bonds7

About 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline

4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline (PubChem CID 115326215) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
PubChem CID115326215
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
SMILESCC(C)CCCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18Cl2N2O2/c1-9(2)5-3-4-6-16-12-7-10(14)11(15)8-13(12)17(18)19/h7-9,16H,3-6H2,1-2H3
InChIKeyJPKDGRUZZMOQMB-UHFFFAOYSA-N
XLogP5.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.20
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline (CID 115326215) is 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline is CC(C)CCCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline?
The InChIKey is JPKDGRUZZMOQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-9(2)5-3-4-6-16-12-7-10(14)11(15)8-13(12)17(18)19/h7-9,16H,3-6H2,1-2H3.
What are the key properties of 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline?
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline has a molecular weight of 305.20 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline is sourced from PubChem (CID 115326215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).