2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid

C9H10Cl2N2O4 — CID 43171651

IUPAC2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCn1c(C(=O)NC(CO)C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2N2O4/c1-13-6(2-4(10)7(13)11)8(15)12-5(3-14)9(16)17/h2,5,14H,3H2,1H3,(H,12,15)(H,16,17)
InChIKeyNHESIGJQJRLRLH-UHFFFAOYSA-N
MW281.10 g/mol
LogP0.51
Rot. Bonds4

About 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 43171651) has the molecular formula C9H10Cl2N2O4 and a molecular weight of 281.10 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID43171651
Molecular FormulaC9H10Cl2N2O4
Molecular Weight281.10 g/mol
Exact Mass280.00
IUPAC Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCn1c(C(=O)NC(CO)C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2N2O4/c1-13-6(2-4(10)7(13)11)8(15)12-5(3-14)9(16)17/h2,5,14H,3H2,1H3,(H,12,15)(H,16,17)
InChIKeyNHESIGJQJRLRLH-UHFFFAOYSA-N
XLogP0.51
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60831652
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43170154
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212558
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
4,5-dichloro-N-[1-(hydroxymethyl)cyclobutyl]-1-methylpyrrole-2-carboxamide
CID 113344807
2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
4,5-dichloro-1-methyl-N-(2-methylprop-2-enyl)pyrrole-2-carboxamide
CID 114618630

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid (CID 43171651) is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid is Cn1c(C(=O)NC(CO)C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is NHESIGJQJRLRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O4/c1-13-6(2-4(10)7(13)11)8(15)12-5(3-14)9(16)17/h2,5,14H,3H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 281.10 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43171651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).