3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid

C7H9N3O4 — CID 55273107

IUPAC3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C7H9N3O4/c8-5(2-7(11)12)6-1-4(3-9-6)10(13)14/h1,3,5,9H,2,8H2,(H,11,12)
InChIKeyZQYAKAHJYTYHDK-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.40
Rot. Bonds4

About 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid

3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid (PubChem CID 55273107) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid
PubChem CID55273107
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C7H9N3O4/c8-5(2-7(11)12)6-1-4(3-9-6)10(13)14/h1,3,5,9H,2,8H2,(H,11,12)
InChIKeyZQYAKAHJYTYHDK-UHFFFAOYSA-N
XLogP0.40
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.40
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

(1R)-1-(4-nitro-1H-pyrrol-2-yl)prop-2-en-1-amine
CID 55291674
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
(3R)-3-amino-3-(5-hydroxy-1H-pyrrol-2-yl)propanoic acid
CID 130666351
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 63715717
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 60829903
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
3-amino-3-(3,4-difluoro-5-nitrophenyl)propanoic acid
CID 117367141

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid?
The IUPAC name of 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid (CID 55273107) is 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid is NC(CC(=O)O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid?
The InChIKey is ZQYAKAHJYTYHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c8-5(2-7(11)12)6-1-4(3-9-6)10(13)14/h1,3,5,9H,2,8H2,(H,11,12).
What are the key properties of 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid?
3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid has a molecular weight of 199.17 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-nitro-1H-pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 55273107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).