4,5-dimethoxy-2-nitro-N-propylbenzamide

C12H16N2O5 — CID 2873799

IUPAC4,5-dimethoxy-2-nitro-N-propylbenzamide
SMILESCCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-4-5-13-12(15)8-6-10(18-2)11(19-3)7-9(8)14(16)17/h6-7H,4-5H2,1-3H3,(H,13,15)
InChIKeySXPXWCUVVZOBMN-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.75
Rot. Bonds6

About 4,5-dimethoxy-2-nitro-N-propylbenzamide

4,5-dimethoxy-2-nitro-N-propylbenzamide (PubChem CID 2873799) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-propylbenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-propylbenzamide
PubChem CID2873799
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4,5-dimethoxy-2-nitro-N-propylbenzamide
SMILESCCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-4-5-13-12(15)8-6-10(18-2)11(19-3)7-9(8)14(16)17/h6-7H,4-5H2,1-3H3,(H,13,15)
InChIKeySXPXWCUVVZOBMN-UHFFFAOYSA-N
XLogP1.75
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-propylbenzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-propylbenzamide (CID 2873799) is 4,5-dimethoxy-2-nitro-N-propylbenzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-propylbenzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-propylbenzamide is CCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-propylbenzamide?
The InChIKey is SXPXWCUVVZOBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-5-13-12(15)8-6-10(18-2)11(19-3)7-9(8)14(16)17/h6-7H,4-5H2,1-3H3,(H,13,15).
What are the key properties of 4,5-dimethoxy-2-nitro-N-propylbenzamide?
4,5-dimethoxy-2-nitro-N-propylbenzamide has a molecular weight of 268.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-propylbenzamide is sourced from PubChem (CID 2873799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).