N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline

C52H72N8O10 — CID 167568190

IUPACN-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline
SMILESCCCCCCCc1ccccc1[N+](=O)[O-].CCCCCNc1ccccc1[N+](=O)[O-].CCCCCc1ccccc1[N+](=O)[O-].CCCNc1ccccc1[N+](=O)[O-].CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO2.C11H16N2O2.C11H15NO2.C9H12N2O2.C8H10N2O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16;1-2-3-6-9-12-10-7-4-5-8-11(10)13(14)15;1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;1-2-7-10-8-5-3-4-6-9(8)11(12)13;1-2-9-7-5-3-4-6-8(7)10(11)12/h7-8,10-11H,2-6,9H2,1H3;4-5,7-8,12H,2-3,6,9H2,1H3;5-6,8-9H,2-4,7H2,1H3;3-6,10H,2,7H2,1H3;3-6,9H,2H2,1H3
InChIKeyFOBVTTKGFQYHHU-UHFFFAOYSA-N
MW969.19 g/mol
LogP15.08
Rot. Bonds25

About N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline

N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline (PubChem CID 167568190) has the molecular formula C52H72N8O10 and a molecular weight of 969.19 g/mol. Its IUPAC name is N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline.

Molecular Properties

Compound NameN-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline
PubChem CID167568190
Molecular FormulaC52H72N8O10
Molecular Weight969.19 g/mol
Exact Mass968.54
IUPAC NameN-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline
SMILESCCCCCCCc1ccccc1[N+](=O)[O-].CCCCCNc1ccccc1[N+](=O)[O-].CCCCCc1ccccc1[N+](=O)[O-].CCCNc1ccccc1[N+](=O)[O-].CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO2.C11H16N2O2.C11H15NO2.C9H12N2O2.C8H10N2O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16;1-2-3-6-9-12-10-7-4-5-8-11(10)13(14)15;1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;1-2-7-10-8-5-3-4-6-9(8)11(12)13;1-2-9-7-5-3-4-6-8(7)10(11)12/h7-8,10-11H,2-6,9H2,1H3;4-5,7-8,12H,2-3,6,9H2,1H3;5-6,8-9H,2-4,7H2,1H3;3-6,10H,2,7H2,1H3;3-6,9H,2H2,1H3
InChIKeyFOBVTTKGFQYHHU-UHFFFAOYSA-N
XLogP15.08
TPSA251.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.19
LogP ≤ 515.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
2-methyl-3-nitro-N-octylaniline
CID 43719582
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
5-methyl-2-nitro-N-octylaniline
CID 115568902
2-N,2-N-dimethyl-1-N-[2-(2-nitrophenyl)ethyl]benzene-1,2-diamine
CID 106759841
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline?
The IUPAC name of N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline (CID 167568190) is N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline.
What is the SMILES notation for N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline?
The canonical SMILES for N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline is CCCCCCCc1ccccc1[N+](=O)[O-].CCCCCNc1ccccc1[N+](=O)[O-].CCCCCc1ccccc1[N+](=O)[O-].CCCNc1ccccc1[N+](=O)[O-].CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline?
The InChIKey is FOBVTTKGFQYHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C11H16N2O2.C11H15NO2.C9H12N2O2.C8H10N2O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16;1-2-3-6-9-12-10-7-4-5-8-11(10)13(14)15;1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;1-2-7-10-8-5-3-4-6-9(8)11(12)13;1-2-9-7-5-3-4-6-8(7)10(11)12/h7-8,10-11H,2-6,9H2,1H3;4-5,7-8,12H,2-3,6,9H2,1H3;5-6,8-9H,2-4,7H2,1H3;3-6,10H,2,7H2,1H3;3-6,9H,2H2,1H3.
What are the key properties of N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline?
N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline has a molecular weight of 969.19 g/mol, XLogP of 15.08, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitroaniline;1-heptyl-2-nitrobenzene;2-nitro-N-pentylaniline;1-nitro-2-pentylbenzene;2-nitro-N-propylaniline is sourced from PubChem (CID 167568190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).