3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline

C11H14N2O3 — CID 80867585

IUPAC3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
SMILESCNc1cc(OCC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-12-9-4-10(13(14)15)6-11(5-9)16-7-8-2-3-8/h4-6,8,12H,2-3,7H2,1H3
InChIKeyUGPITFPDNQUTJY-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.43
Rot. Bonds5

About 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline

3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline (PubChem CID 80867585) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
PubChem CID80867585
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
SMILESCNc1cc(OCC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-12-9-4-10(13(14)15)6-11(5-9)16-7-8-2-3-8/h4-6,8,12H,2-3,7H2,1H3
InChIKeyUGPITFPDNQUTJY-UHFFFAOYSA-N
XLogP2.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
3-(2-butoxyethoxy)-N-methyl-5-nitroaniline
CID 80862243
N-methyl-3-(2-methylpentoxy)-5-nitroaniline
CID 103286343
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80803315
1-(cyclobutylmethoxy)-3-methoxy-5-nitrobenzene;methyl formate
CID 142476868
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
[3-[(6-methylcyclohex-3-en-1-yl)methoxy]-5-nitrophenyl]hydrazine
CID 80914835
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline (CID 80867585) is 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline is CNc1cc(OCC2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline?
The InChIKey is UGPITFPDNQUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-12-9-4-10(13(14)15)6-11(5-9)16-7-8-2-3-8/h4-6,8,12H,2-3,7H2,1H3.
What are the key properties of 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline?
3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline has a molecular weight of 222.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80867585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).