N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide

C13H15N3O3 — CID 106222503

IUPACN-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
SMILESC#CCCCNc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-3-4-5-8-15-11-9-10(13(17)14-2)6-7-12(11)16(18)19/h1,6-7,9,15H,4-5,8H2,2H3,(H,14,17)
InChIKeyNSYHKTKFOAXCHM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds6

About N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide

N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide (PubChem CID 106222503) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
PubChem CID106222503
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
SMILESC#CCCCNc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-3-4-5-8-15-11-9-10(13(17)14-2)6-7-12(11)16(18)19/h1,6-7,9,15H,4-5,8H2,2H3,(H,14,17)
InChIKeyNSYHKTKFOAXCHM-UHFFFAOYSA-N
XLogP1.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide?
The IUPAC name of N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide (CID 106222503) is N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide?
The canonical SMILES for N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide is C#CCCCNc1cc(C(=O)NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide?
The InChIKey is NSYHKTKFOAXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-4-5-8-15-11-9-10(13(17)14-2)6-7-12(11)16(18)19/h1,6-7,9,15H,4-5,8H2,2H3,(H,14,17).
What are the key properties of N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide?
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide has a molecular weight of 261.28 g/mol, XLogP of 1.78, 6 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-4-ynylamino)benzamide is sourced from PubChem (CID 106222503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).