4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride

C9H8Cl2N2O2 — CID 140996449

IUPAC4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride
SMILESC=C(Nc1cc(C(=O)Cl)n(C)c1)C(=O)Cl
InChIInChI=1S/C9H8Cl2N2O2/c1-5(8(10)14)12-6-3-7(9(11)15)13(2)4-6/h3-4,12H,1H2,2H3
InChIKeyBHFNHBVUOMVFFX-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.10
Rot. Bonds4

About 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride

4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride (PubChem CID 140996449) has the molecular formula C9H8Cl2N2O2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride
PubChem CID140996449
Molecular FormulaC9H8Cl2N2O2
Molecular Weight247.08 g/mol
Exact Mass246.00
IUPAC Name4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride
SMILESC=C(Nc1cc(C(=O)Cl)n(C)c1)C(=O)Cl
InChIInChI=1S/C9H8Cl2N2O2/c1-5(8(10)14)12-6-3-7(9(11)15)13(2)4-6/h3-4,12H,1H2,2H3
InChIKeyBHFNHBVUOMVFFX-UHFFFAOYSA-N
XLogP2.10
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 20820655
CID 20820655
4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
4-acetamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 162488190
4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[2-(methylcarbamoylamino)ethyl]pyrrole-2-carboxamide
CID 10305475
4-acetamido-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 134450659
N-(5-acetyl-1-methylpyrrol-3-yl)-1-methyl-4-(phosphanylamino)pyrrole-2-carboxamide
CID 23394637
ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
CID 119342742
4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 10190397
methyl 1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
CID 171802130
1-[4-(methoxyamino)-1-methylpyrrol-2-yl]ethanone
CID 142228577
N-[5-[[5-[(3-amino-3-oxopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-chloroprop-2-enoylamino)-1-methylpyrazole-5-carboxamide
CID 139911002
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride?
The IUPAC name of 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride (CID 140996449) is 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride.
What is the SMILES notation for 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride?
The canonical SMILES for 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride is C=C(Nc1cc(C(=O)Cl)n(C)c1)C(=O)Cl.
What is the InChIKey of 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride?
The InChIKey is BHFNHBVUOMVFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2/c1-5(8(10)14)12-6-3-7(9(11)15)13(2)4-6/h3-4,12H,1H2,2H3.
What are the key properties of 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride?
4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride has a molecular weight of 247.08 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride is sourced from PubChem (CID 140996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).