3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline

C12H16N2O3S — CID 107269116

IUPAC3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
SMILESCOc1cc(NCC2(SC)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3S/c1-17-11-7-9(3-4-10(11)14(15)16)13-8-12(18-2)5-6-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyQIYWZQYSEXDFKW-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.91
Rot. Bonds6

About 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline

3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline (PubChem CID 107269116) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
PubChem CID107269116
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
SMILESCOc1cc(NCC2(SC)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3S/c1-17-11-7-9(3-4-10(11)14(15)16)13-8-12(18-2)5-6-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyQIYWZQYSEXDFKW-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
The IUPAC name of 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline (CID 107269116) is 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline is COc1cc(NCC2(SC)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
The InChIKey is QIYWZQYSEXDFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-11-7-9(3-4-10(11)14(15)16)13-8-12(18-2)5-6-12/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline?
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline has a molecular weight of 268.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline is sourced from PubChem (CID 107269116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).