(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid

C8H9N3O5 — CID 28741305

IUPAC(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C8H9N3O5/c1-4(8(13)14)9-7(12)5-2-3-6(10-5)11(15)16/h2-4,10H,1H3,(H,9,12)(H,13,14)/t4-/m1/s1
InChIKeyLHAFYPMFYSWUPB-SCSAIBSYSA-N
MW227.18 g/mol
LogP0.13
Rot. Bonds4

About (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid

(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 28741305) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
PubChem CID28741305
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C8H9N3O5/c1-4(8(13)14)9-7(12)5-2-3-6(10-5)11(15)16/h2-4,10H,1H3,(H,9,12)(H,13,14)/t4-/m1/s1
InChIKeyLHAFYPMFYSWUPB-SCSAIBSYSA-N
XLogP0.13
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.13
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

(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 81076568
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283862
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106182844
N-(1-chloro-3-phenylpropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114300304
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid (CID 28741305) is (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid is C[C@@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is LHAFYPMFYSWUPB-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-4(8(13)14)9-7(12)5-2-3-6(10-5)11(15)16/h2-4,10H,1H3,(H,9,12)(H,13,14)/t4-/m1/s1.
What are the key properties of (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid?
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 227.18 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 28741305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).