5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal

C14H19NO6 — CID 54278381

IUPAC5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal
SMILESCOc1ccc(C(CCC=O)C[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C14H19NO6/c1-19-12-7-6-11(13(20-2)14(12)21-3)10(5-4-8-16)9-15(17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyRPANYKJDSQZTBL-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.05
Rot. Bonds9

About 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal

5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal (PubChem CID 54278381) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal.

Molecular Properties

Compound Name5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal
PubChem CID54278381
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal
SMILESCOc1ccc(C(CCC=O)C[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C14H19NO6/c1-19-12-7-6-11(13(20-2)14(12)21-3)10(5-4-8-16)9-15(17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyRPANYKJDSQZTBL-UHFFFAOYSA-N
XLogP2.05
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane
CID 67604791
3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
CID 117353644
(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
CID 10847418
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65148516
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
3-(3,4-dimethoxy-2-methylphenyl)propanal
CID 117297630
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine
CID 83934049
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal?
The IUPAC name of 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal (CID 54278381) is 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal.
What is the SMILES notation for 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal?
The canonical SMILES for 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal is COc1ccc(C(CCC=O)C[N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal?
The InChIKey is RPANYKJDSQZTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-19-12-7-6-11(13(20-2)14(12)21-3)10(5-4-8-16)9-15(17)18/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal?
5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal has a molecular weight of 297.31 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal is sourced from PubChem (CID 54278381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).