N-butyl-3-chloro-2,6-dinitroaniline

C10H12ClN3O4 — CID 11832572

IUPACN-butyl-3-chloro-2,6-dinitroaniline
SMILESCCCCNc1c([N+](=O)[O-])ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O4/c1-2-3-6-12-9-8(13(15)16)5-4-7(11)10(9)14(17)18/h4-5,12H,2-3,6H2,1H3
InChIKeyWQRFAWWAXSXWRE-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.37
Rot. Bonds6

About N-butyl-3-chloro-2,6-dinitroaniline

N-butyl-3-chloro-2,6-dinitroaniline (PubChem CID 11832572) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is N-butyl-3-chloro-2,6-dinitroaniline.

Molecular Properties

Compound NameN-butyl-3-chloro-2,6-dinitroaniline
PubChem CID11832572
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC NameN-butyl-3-chloro-2,6-dinitroaniline
SMILESCCCCNc1c([N+](=O)[O-])ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O4/c1-2-3-6-12-9-8(13(15)16)5-4-7(11)10(9)14(17)18/h4-5,12H,2-3,6H2,1H3
InChIKeyWQRFAWWAXSXWRE-UHFFFAOYSA-N
XLogP3.37
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-6-nitro-N-octylaniline
CID 115569026
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate
CID 68737379
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
CID 25215086
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
CID 57062978
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
4-(butylamino)-1-methyl-3-nitroquinolin-2-one
CID 2877741
2-nitro-1-(pentylamino)anthracene-9,10-dione
CID 70630487
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-2,6-dinitroaniline?
The IUPAC name of N-butyl-3-chloro-2,6-dinitroaniline (CID 11832572) is N-butyl-3-chloro-2,6-dinitroaniline.
What is the SMILES notation for N-butyl-3-chloro-2,6-dinitroaniline?
The canonical SMILES for N-butyl-3-chloro-2,6-dinitroaniline is CCCCNc1c([N+](=O)[O-])ccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-3-chloro-2,6-dinitroaniline?
The InChIKey is WQRFAWWAXSXWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-2-3-6-12-9-8(13(15)16)5-4-7(11)10(9)14(17)18/h4-5,12H,2-3,6H2,1H3.
What are the key properties of N-butyl-3-chloro-2,6-dinitroaniline?
N-butyl-3-chloro-2,6-dinitroaniline has a molecular weight of 273.68 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-2,6-dinitroaniline is sourced from PubChem (CID 11832572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).