1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide

C12H16N4O3 — CID 114693730

IUPAC1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC1=CCNCC1
InChIInChI=1S/C12H16N4O3/c1-15-8-10(16(18)19)6-11(15)12(17)14-7-9-2-4-13-5-3-9/h2,6,8,13H,3-5,7H2,1H3,(H,14,17)
InChIKeyRXPMZDYKNQLPEJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.58
Rot. Bonds4

About 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide

1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 114693730) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID114693730
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC1=CCNCC1
InChIInChI=1S/C12H16N4O3/c1-15-8-10(16(18)19)6-11(15)12(17)14-7-9-2-4-13-5-3-9/h2,6,8,13H,3-5,7H2,1H3,(H,14,17)
InChIKeyRXPMZDYKNQLPEJ-UHFFFAOYSA-N
XLogP0.58
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693723
1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
CID 54883343
2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 114693924
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260
1-methyl-4-nitro-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 36714081
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
CID 107487479
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 115363943
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 114693730) is 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCC1=CCNCC1.
What is the InChIKey of 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is RXPMZDYKNQLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15-8-10(16(18)19)6-11(15)12(17)14-7-9-2-4-13-5-3-9/h2,6,8,13H,3-5,7H2,1H3,(H,14,17).
What are the key properties of 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide?
1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114693730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).