3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline

C13H17IN2O3 — CID 113253052

IUPAC3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])c(I)c2)CCOCC1
InChIInChI=1S/C13H17IN2O3/c1-13(4-6-19-7-5-13)9-15-10-2-3-12(16(17)18)11(14)8-10/h2-3,8,15H,4-7,9H2,1H3
InChIKeyVIDNDUGEAWIQJE-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.43
Rot. Bonds4

About 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline

3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline (PubChem CID 113253052) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
PubChem CID113253052
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])c(I)c2)CCOCC1
InChIInChI=1S/C13H17IN2O3/c1-13(4-6-19-7-5-13)9-15-10-2-3-12(16(17)18)11(14)8-10/h2-3,8,15H,4-7,9H2,1H3
InChIKeyVIDNDUGEAWIQJE-UHFFFAOYSA-N
XLogP3.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
CID 112748888
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
3-iodo-N-(1-methylcyclopropyl)-4-nitroaniline
CID 106493352
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
CID 106493354
N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
CID 113253043
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide
CID 133430675
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
CID 103846785

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline (CID 113253052) is 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline is CC1(CNc2ccc([N+](=O)[O-])c(I)c2)CCOCC1.
What is the InChIKey of 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline?
The InChIKey is VIDNDUGEAWIQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-13(4-6-19-7-5-13)9-15-10-2-3-12(16(17)18)11(14)8-10/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline?
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline has a molecular weight of 376.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 113253052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).