4-nitro-3-(pentan-3-ylamino)benzamide

C12H17N3O3 — CID 82995194

IUPAC4-nitro-3-(pentan-3-ylamino)benzamide
SMILESCCC(CC)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-9(4-2)14-10-7-8(12(13)16)5-6-11(10)15(17)18/h5-7,9,14H,3-4H2,1-2H3,(H2,13,16)
InChIKeyFVMYFHVTXFZYOC-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.29
Rot. Bonds6

About 4-nitro-3-(pentan-3-ylamino)benzamide

4-nitro-3-(pentan-3-ylamino)benzamide (PubChem CID 82995194) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-nitro-3-(pentan-3-ylamino)benzamide.

Molecular Properties

Compound Name4-nitro-3-(pentan-3-ylamino)benzamide
PubChem CID82995194
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-nitro-3-(pentan-3-ylamino)benzamide
SMILESCCC(CC)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-9(4-2)14-10-7-8(12(13)16)5-6-11(10)15(17)18/h5-7,9,14H,3-4H2,1-2H3,(H2,13,16)
InChIKeyFVMYFHVTXFZYOC-UHFFFAOYSA-N
XLogP2.29
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.29
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

4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82991891
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(1-cyclopentylethylamino)-4-nitrobenzamide
CID 82995881
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
3-ethyl-4-nitrobenzamide
CID 67525718

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(pentan-3-ylamino)benzamide?
The IUPAC name of 4-nitro-3-(pentan-3-ylamino)benzamide (CID 82995194) is 4-nitro-3-(pentan-3-ylamino)benzamide.
What is the SMILES notation for 4-nitro-3-(pentan-3-ylamino)benzamide?
The canonical SMILES for 4-nitro-3-(pentan-3-ylamino)benzamide is CCC(CC)Nc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(pentan-3-ylamino)benzamide?
The InChIKey is FVMYFHVTXFZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9(4-2)14-10-7-8(12(13)16)5-6-11(10)15(17)18/h5-7,9,14H,3-4H2,1-2H3,(H2,13,16).
What are the key properties of 4-nitro-3-(pentan-3-ylamino)benzamide?
4-nitro-3-(pentan-3-ylamino)benzamide has a molecular weight of 251.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(pentan-3-ylamino)benzamide is sourced from PubChem (CID 82995194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).