N-ethyl-3-iodo-N-methyl-4-nitroaniline

C9H11IN2O2 — CID 106494021

IUPACN-ethyl-3-iodo-N-methyl-4-nitroaniline
SMILESCCN(C)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C9H11IN2O2/c1-3-11(2)7-4-5-9(12(13)14)8(10)6-7/h4-6H,3H2,1-2H3
InChIKeyQCJWEOYFVZVXGH-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.66
Rot. Bonds3

About N-ethyl-3-iodo-N-methyl-4-nitroaniline

N-ethyl-3-iodo-N-methyl-4-nitroaniline (PubChem CID 106494021) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is N-ethyl-3-iodo-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-iodo-N-methyl-4-nitroaniline
PubChem CID106494021
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC NameN-ethyl-3-iodo-N-methyl-4-nitroaniline
SMILESCCN(C)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C9H11IN2O2/c1-3-11(2)7-4-5-9(12(13)14)8(10)6-7/h4-6H,3H2,1-2H3
InChIKeyQCJWEOYFVZVXGH-UHFFFAOYSA-N
XLogP2.66
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.66
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

3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
CID 106494149
3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 106494629
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
1-(3-iodo-4-nitrophenyl)imidazole
CID 47278183
N-ethyl-2,6-difluoro-N-methyl-3-nitroaniline
CID 134441637

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-iodo-N-methyl-4-nitroaniline?
The IUPAC name of N-ethyl-3-iodo-N-methyl-4-nitroaniline (CID 106494021) is N-ethyl-3-iodo-N-methyl-4-nitroaniline.
What is the SMILES notation for N-ethyl-3-iodo-N-methyl-4-nitroaniline?
The canonical SMILES for N-ethyl-3-iodo-N-methyl-4-nitroaniline is CCN(C)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of N-ethyl-3-iodo-N-methyl-4-nitroaniline?
The InChIKey is QCJWEOYFVZVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c1-3-11(2)7-4-5-9(12(13)14)8(10)6-7/h4-6H,3H2,1-2H3.
What are the key properties of N-ethyl-3-iodo-N-methyl-4-nitroaniline?
N-ethyl-3-iodo-N-methyl-4-nitroaniline has a molecular weight of 306.10 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-iodo-N-methyl-4-nitroaniline is sourced from PubChem (CID 106494021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).