N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide

C14H11N3O3 — CID 60714275

IUPACN-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])n2C)c1
InChIInChI=1S/C14H11N3O3/c1-3-10-5-4-6-11(9-10)15-14(18)12-7-8-13(16(12)2)17(19)20/h1,4-9H,2H3,(H,15,18)
InChIKeyPKGBWJSZYDNDHR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.17
Rot. Bonds3

About N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide

N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 60714275) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID60714275
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC NameN-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])n2C)c1
InChIInChI=1S/C14H11N3O3/c1-3-10-5-4-6-11(9-10)15-14(18)12-7-8-13(16(12)2)17(19)20/h1,4-9H,2H3,(H,15,18)
InChIKeyPKGBWJSZYDNDHR-UHFFFAOYSA-N
XLogP2.17
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
CID 31812447
1-methyl-5-nitro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrole-2-carboxamide;hydrochloride
CID 119581212
N-[4-(2-chloroethyl)phenyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114299129
1-methyl-5-nitro-N-(1,2,3,4-tetrahydroquinolin-6-yl)pyrrole-2-carboxamide
CID 119547379
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38482435
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 60714275) is N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide is C#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])n2C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is PKGBWJSZYDNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-3-10-5-4-6-11(9-10)15-14(18)12-7-8-13(16(12)2)17(19)20/h1,4-9H,2H3,(H,15,18).
What are the key properties of N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 269.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 60714275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).