4-ethyl-1-(3-iodo-4-nitrophenyl)azepane

C14H19IN2O2 — CID 106494505

IUPAC4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
SMILESCCC1CCCN(c2ccc([N+](=O)[O-])c(I)c2)CC1
InChIInChI=1S/C14H19IN2O2/c1-2-11-4-3-8-16(9-7-11)12-5-6-14(17(18)19)13(15)10-12/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyIGLHZNKTZAVZHZ-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.22
Rot. Bonds3

About 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane

4-ethyl-1-(3-iodo-4-nitrophenyl)azepane (PubChem CID 106494505) has the molecular formula C14H19IN2O2 and a molecular weight of 374.22 g/mol. Its IUPAC name is 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane.

Molecular Properties

Compound Name4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
PubChem CID106494505
Molecular FormulaC14H19IN2O2
Molecular Weight374.22 g/mol
Exact Mass374.05
IUPAC Name4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
SMILESCCC1CCCN(c2ccc([N+](=O)[O-])c(I)c2)CC1
InChIInChI=1S/C14H19IN2O2/c1-2-11-4-3-8-16(9-7-11)12-5-6-14(17(18)19)13(15)10-12/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyIGLHZNKTZAVZHZ-UHFFFAOYSA-N
XLogP4.22
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
5-(3-ethylpyrrolidin-1-yl)-2-nitrobenzaldehyde
CID 114057739
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 106493393
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
2-amino-4-(4-ethylazepan-1-yl)benzenesulfonamide
CID 79466454
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane?
The IUPAC name of 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane (CID 106494505) is 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane.
What is the SMILES notation for 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane?
The canonical SMILES for 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane is CCC1CCCN(c2ccc([N+](=O)[O-])c(I)c2)CC1.
What is the InChIKey of 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane?
The InChIKey is IGLHZNKTZAVZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O2/c1-2-11-4-3-8-16(9-7-11)12-5-6-14(17(18)19)13(15)10-12/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane?
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane has a molecular weight of 374.22 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-iodo-4-nitrophenyl)azepane is sourced from PubChem (CID 106494505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).