N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline

C12H15IN2O2 — CID 106493354

IUPACN-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
SMILESCCC1(Nc2ccc([N+](=O)[O-])c(I)c2)CCC1
InChIInChI=1S/C12H15IN2O2/c1-2-12(6-3-7-12)14-9-4-5-11(15(16)17)10(13)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyLZLKQNFZBSMECB-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.94
Rot. Bonds4

About N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline

N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline (PubChem CID 106493354) has the molecular formula C12H15IN2O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
PubChem CID106493354
Molecular FormulaC12H15IN2O2
Molecular Weight346.17 g/mol
Exact Mass346.02
IUPAC NameN-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
SMILESCCC1(Nc2ccc([N+](=O)[O-])c(I)c2)CCC1
InChIInChI=1S/C12H15IN2O2/c1-2-12(6-3-7-12)14-9-4-5-11(15(16)17)10(13)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyLZLKQNFZBSMECB-UHFFFAOYSA-N
XLogP3.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

3-iodo-N-(1-methylcyclopropyl)-4-nitroaniline
CID 106493352
5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline
CID 113488868
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
CID 112748888
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
N-(1-ethylcyclohexyl)-2-nitroaniline
CID 171544439
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
[1-(3-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
N-(1-ethylcyclobutyl)-4-ethylsulfonylaniline
CID 113488863
2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
CID 64700769
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline?
The IUPAC name of N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline (CID 106493354) is N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline.
What is the SMILES notation for N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline?
The canonical SMILES for N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline is CCC1(Nc2ccc([N+](=O)[O-])c(I)c2)CCC1.
What is the InChIKey of N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline?
The InChIKey is LZLKQNFZBSMECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O2/c1-2-12(6-3-7-12)14-9-4-5-11(15(16)17)10(13)8-9/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline?
N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline has a molecular weight of 346.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline is sourced from PubChem (CID 106493354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).