1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide

C13H17N3O4 — CID 90429043

IUPAC1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cc(C(=O)NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-3-5-15-13(18)10-6-9(12(17)14-4-2)7-11(8-10)16(19)20/h6-8H,3-5H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXCXGIHCCPXQWEA-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.48
Rot. Bonds6

About 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide

1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 90429043) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
PubChem CID90429043
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cc(C(=O)NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-3-5-15-13(18)10-6-9(12(17)14-4-2)7-11(8-10)16(19)20/h6-8H,3-5H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXCXGIHCCPXQWEA-UHFFFAOYSA-N
XLogP1.48
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
CID 171395593
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
CID 155560704
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide (CID 90429043) is 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cc(C(=O)NCC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is XCXGIHCCPXQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-5-15-13(18)10-6-9(12(17)14-4-2)7-11(8-10)16(19)20/h6-8H,3-5H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide?
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 90429043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).