1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide

C14H17N3O3 — CID 106228226

IUPAC1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
SMILESC#CC(CCC)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C14H17N3O3/c1-3-5-10(4-2)15-14(18)13-8-12(17(19)20)9-16(13)11-6-7-11/h2,8-11H,3,5-7H2,1H3,(H,15,18)
InChIKeyFSXGQRHKGXFWKK-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.26
Rot. Bonds6

About 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide

1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide (PubChem CID 106228226) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
PubChem CID106228226
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
SMILESC#CC(CCC)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1
InChIInChI=1S/C14H17N3O3/c1-3-5-10(4-2)15-14(18)13-8-12(17(19)20)9-16(13)11-6-7-11/h2,8-11H,3,5-7H2,1H3,(H,15,18)
InChIKeyFSXGQRHKGXFWKK-UHFFFAOYSA-N
XLogP2.26
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.26
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

1-cyclopropyl-4-nitro-N-pent-4-yn-2-ylpyrrole-2-carboxamide
CID 113477563
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
1-cyclopropyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106282098
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
4-bromo-N-hex-1-yn-3-yl-1-methylpyrrole-2-carboxamide
CID 103529082
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385903

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide (CID 106228226) is 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide is C#CC(CCC)NC(=O)c1cc([N+](=O)[O-])cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide?
The InChIKey is FSXGQRHKGXFWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-5-10(4-2)15-14(18)13-8-12(17(19)20)9-16(13)11-6-7-11/h2,8-11H,3,5-7H2,1H3,(H,15,18).
What are the key properties of 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide?
1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 106228226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).