N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide

C7H10N4O3 — CID 60964878

IUPACN-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESNCCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H10N4O3/c8-3-4-9-7(12)5-1-2-6(10-5)11(13)14/h1-2,10H,3-4,8H2,(H,9,12)
InChIKeyINIWMIMTLRQBSX-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.39
Rot. Bonds4

About N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 60964878) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID60964878
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC NameN-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESNCCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H10N4O3/c8-3-4-9-7(12)5-1-2-6(10-5)11(13)14/h1-2,10H,3-4,8H2,(H,9,12)
InChIKeyINIWMIMTLRQBSX-UHFFFAOYSA-N
XLogP-0.39
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540
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-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 60964878) is N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide is NCCNC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is INIWMIMTLRQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c8-3-4-9-7(12)5-1-2-6(10-5)11(13)14/h1-2,10H,3-4,8H2,(H,9,12).
What are the key properties of N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 198.18 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60964878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).