N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide

C13H15N3O3 — CID 106231377

IUPACN-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
SMILESC#CC(CC)Nc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-4-10(5-2)15-11-8-9(13(17)14-3)6-7-12(11)16(18)19/h1,6-8,10,15H,5H2,2-3H3,(H,14,17)
InChIKeyLCNAIZBJQQXPIE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds5

About N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide

N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide (PubChem CID 106231377) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
PubChem CID106231377
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
SMILESC#CC(CC)Nc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-4-10(5-2)15-11-8-9(13(17)14-3)6-7-12(11)16(18)19/h1,6-8,10,15H,5H2,2-3H3,(H,14,17)
InChIKeyLCNAIZBJQQXPIE-UHFFFAOYSA-N
XLogP1.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 156771557
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide
CID 95772387

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide?
The IUPAC name of N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide (CID 106231377) is N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide?
The canonical SMILES for N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide is C#CC(CC)Nc1cc(C(=O)NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide?
The InChIKey is LCNAIZBJQQXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-10(5-2)15-11-8-9(13(17)14-3)6-7-12(11)16(18)19/h1,6-8,10,15H,5H2,2-3H3,(H,14,17).
What are the key properties of N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide?
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide has a molecular weight of 261.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide is sourced from PubChem (CID 106231377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).