2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile

C12H15N3O3 — CID 112754485

IUPAC2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
SMILESCOC(C)CN(C)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O3/c1-9(18-3)8-14(2)12-5-4-11(15(16)17)6-10(12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyRRPSIRFSHPIMNP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.94
Rot. Bonds5

About 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile

2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile (PubChem CID 112754485) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
PubChem CID112754485
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
SMILESCOC(C)CN(C)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O3/c1-9(18-3)8-14(2)12-5-4-11(15(16)17)6-10(12)7-13/h4-6,9H,8H2,1-3H3
InChIKeyRRPSIRFSHPIMNP-UHFFFAOYSA-N
XLogP1.94
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
CID 40677282

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile (CID 112754485) is 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile is COC(C)CN(C)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile?
The InChIKey is RRPSIRFSHPIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9(18-3)8-14(2)12-5-4-11(15(16)17)6-10(12)7-13/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile?
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 112754485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).