N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide

C10H14N6O3 — CID 61344558

IUPACN-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C10H14N6O3/c1-2-15-7-8(16(18)19)6-9(15)10(17)12-4-3-5-13-14-11/h6-7H,2-5H2,1H3,(H,12,17)
InChIKeyPIJPKESIHIQPAB-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.85
Rot. Bonds7

About N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide

N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 61344558) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID61344558
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC NameN-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C10H14N6O3/c1-2-15-7-8(16(18)19)6-9(15)10(17)12-4-3-5-13-14-11/h6-7H,2-5H2,1H3,(H,12,17)
InChIKeyPIJPKESIHIQPAB-UHFFFAOYSA-N
XLogP1.85
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64545761
N-(3-azidopropyl)-3-methyl-5-nitrobenzamide
CID 113396321
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
N-(3-azidopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66122444
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385473
N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
CID 106386884

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide (CID 61344558) is N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NCCCN=[N+]=[N-].
What is the InChIKey of N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is PIJPKESIHIQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-2-15-7-8(16(18)19)6-9(15)10(17)12-4-3-5-13-14-11/h6-7H,2-5H2,1H3,(H,12,17).
What are the key properties of N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide?
N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 266.26 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 61344558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).