CID 20820655

C7H6BClN2O2 — CID 20820655

IUPAC—
SMILES[B]C(=O)Nc1cc(C(=O)Cl)n(C)c1
InChIInChI=1S/C7H6BClN2O2/c1-11-3-4(10-7(8)13)2-5(11)6(9)12/h2-3H,1H3,(H,10,13)
InChIKeySJQDPBTTZOHHLT-UHFFFAOYSA-N
MW196.40 g/mol
LogP1.10
Rot. Bonds2

About CID 20820655

CID 20820655 (PubChem CID 20820655) has the molecular formula C7H6BClN2O2 and a molecular weight of 196.40 g/mol.

Molecular Properties

Compound NameCID 20820655
PubChem CID20820655
Molecular FormulaC7H6BClN2O2
Molecular Weight196.40 g/mol
Exact Mass196.02
IUPAC Name—
SMILES[B]C(=O)Nc1cc(C(=O)Cl)n(C)c1
InChIInChI=1S/C7H6BClN2O2/c1-11-3-4(10-7(8)13)2-5(11)6(9)12/h2-3H,1H3,(H,10,13)
InChIKeySJQDPBTTZOHHLT-UHFFFAOYSA-N
XLogP1.10
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-3-oxoprop-1-en-2-yl)amino]-1-methylpyrrole-2-carbonyl chloride
CID 140996449
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-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
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
1-[4-(methoxyamino)-1-methylpyrrol-2-yl]ethanone
CID 142228577
ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
CID 119342742
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
1-methyl-4-[[1-methyl-4-(pyridine-2-carbonylamino)pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 139332490
methyl 1-methyl-4-[(4-methyl-1H-pyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 145376002
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
ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719

Frequently Asked Questions

What is the IUPAC name of CID 20820655?
The IUPAC name of CID 20820655 (CID 20820655) is not available.
What is the SMILES notation for CID 20820655?
The canonical SMILES for CID 20820655 is [B]C(=O)Nc1cc(C(=O)Cl)n(C)c1.
What is the InChIKey of CID 20820655?
The InChIKey is SJQDPBTTZOHHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClN2O2/c1-11-3-4(10-7(8)13)2-5(11)6(9)12/h2-3H,1H3,(H,10,13).
What are the key properties of CID 20820655?
CID 20820655 has a molecular weight of 196.40 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20820655 is sourced from PubChem (CID 20820655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).