2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid

C11H13N3O7 — CID 63651687

IUPAC2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H13N3O7/c1-2-12-4-7(14(20)21)3-8(12)11(19)13(5-9(15)16)6-10(17)18/h3-4H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeySJVUYCNEVNSSNG-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.03
Rot. Bonds7

About 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid

2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid (PubChem CID 63651687) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
PubChem CID63651687
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H13N3O7/c1-2-12-4-7(14(20)21)3-8(12)11(19)13(5-9(15)16)6-10(17)18/h3-4H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeySJVUYCNEVNSSNG-UHFFFAOYSA-N
XLogP0.03
TPSA142.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
CID 61008789
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
CID 43639731
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)-propylamino]acetic acid
CID 61009084
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802782
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid (CID 63651687) is 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid is CCn1cc([N+](=O)[O-])cc1C(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is SJVUYCNEVNSSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-2-12-4-7(14(20)21)3-8(12)11(19)13(5-9(15)16)6-10(17)18/h3-4H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid?
2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 299.24 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 63651687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).