N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide

C9H14N4O3 — CID 62658586

IUPACN-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESCCNCCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H14N4O3/c1-2-10-5-6-11-9(14)7-3-4-8(12-7)13(15)16/h3-4,10,12H,2,5-6H2,1H3,(H,11,14)
InChIKeySGNJTCGKWKVYSM-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.26
Rot. Bonds6

About N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 62658586) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID62658586
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESCCNCCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H14N4O3/c1-2-10-5-6-11-9(14)7-3-4-8(12-7)13(15)16/h3-4,10,12H,2,5-6H2,1H3,(H,11,14)
InChIKeySGNJTCGKWKVYSM-UHFFFAOYSA-N
XLogP0.26
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.26
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 65119424
2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373287

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 62658586) is N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide is CCNCCNC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is SGNJTCGKWKVYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-10-5-6-11-9(14)7-3-4-8(12-7)13(15)16/h3-4,10,12H,2,5-6H2,1H3,(H,11,14).
What are the key properties of N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 62658586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).