2-butoxy-1-methyl-4-nitro-1H-isoquinoline

C14H18N2O3 — CID 88522230

IUPAC2-butoxy-1-methyl-4-nitro-1H-isoquinoline
SMILESCCCCON1C=C([N+](=O)[O-])c2ccccc2C1C
InChIInChI=1S/C14H18N2O3/c1-3-4-9-19-15-10-14(16(17)18)13-8-6-5-7-12(13)11(15)2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyMJDPYGGZAUVPEA-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.37
Rot. Bonds5

About 2-butoxy-1-methyl-4-nitro-1H-isoquinoline

2-butoxy-1-methyl-4-nitro-1H-isoquinoline (PubChem CID 88522230) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-butoxy-1-methyl-4-nitro-1H-isoquinoline.

Molecular Properties

Compound Name2-butoxy-1-methyl-4-nitro-1H-isoquinoline
PubChem CID88522230
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-butoxy-1-methyl-4-nitro-1H-isoquinoline
SMILESCCCCON1C=C([N+](=O)[O-])c2ccccc2C1C
InChIInChI=1S/C14H18N2O3/c1-3-4-9-19-15-10-14(16(17)18)13-8-6-5-7-12(13)11(15)2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyMJDPYGGZAUVPEA-UHFFFAOYSA-N
XLogP3.37
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-2-octoxy-3H-isoindol-1-one
CID 142724210
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
CID 174985564
2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
CID 139770410
2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one
CID 3884698
(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide
CID 134960759
9-pentoxy-9H-fluorene
CID 175299691
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate
CID 18949902
9H-fluoren-9-yl propyl carbonate
CID 175604366
sodium 2-butoxycarbonylphenolate
CID 101317857

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-methyl-4-nitro-1H-isoquinoline?
The IUPAC name of 2-butoxy-1-methyl-4-nitro-1H-isoquinoline (CID 88522230) is 2-butoxy-1-methyl-4-nitro-1H-isoquinoline.
What is the SMILES notation for 2-butoxy-1-methyl-4-nitro-1H-isoquinoline?
The canonical SMILES for 2-butoxy-1-methyl-4-nitro-1H-isoquinoline is CCCCON1C=C([N+](=O)[O-])c2ccccc2C1C.
What is the InChIKey of 2-butoxy-1-methyl-4-nitro-1H-isoquinoline?
The InChIKey is MJDPYGGZAUVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-4-9-19-15-10-14(16(17)18)13-8-6-5-7-12(13)11(15)2/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 2-butoxy-1-methyl-4-nitro-1H-isoquinoline?
2-butoxy-1-methyl-4-nitro-1H-isoquinoline has a molecular weight of 262.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-methyl-4-nitro-1H-isoquinoline is sourced from PubChem (CID 88522230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).