1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde

C8H12ClNO2 — CID 160756394

IUPAC1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde
SMILESCOCCCl.O=Cc1ccc[nH]1
InChIInChI=1S/C5H5NO.C3H7ClO/c7-4-5-2-1-3-6-5;1-5-3-2-4/h1-4,6H;2-3H2,1H3
InChIKeyRXMJQPFAVODZSR-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.70
Rot. Bonds3

About 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde

1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde (PubChem CID 160756394) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde
PubChem CID160756394
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde
SMILESCOCCCl.O=Cc1ccc[nH]1
InChIInChI=1S/C5H5NO.C3H7ClO/c7-4-5-2-1-3-6-5;1-5-3-2-4/h1-4,6H;2-3H2,1H3
InChIKeyRXMJQPFAVODZSR-UHFFFAOYSA-N
XLogP1.70
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methanamine;1H-pyrrole-2-carbaldehyde
CID 172737516
ethoxyethane;1H-pyrrole-2-carbaldehyde
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CID 142199801
1H-pyrrole-2-carbaldehyde;2-(1H-pyrrol-2-ylmethylideneamino)ethanamine
CID 175241696
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3-(1,2-diaminoethyl)-1H-pyrrole-2-carbaldehyde;manganese;1H-pyrrole-2-carbaldehyde
CID 87429709
N-(methoxymethyl)-1-(1H-pyrrol-2-yl)methanamine
CID 115258536
3-(1,5-dimethoxypentan-3-yl)-1H-pyrrole-2-carbaldehyde
CID 86671553
dimethyl(1H-pyrrol-2-ylmethylidene)azanium
CID 12676266
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
CID 15065252
2-(3-methoxypropyl)-1H-indole-3-carbaldehyde
CID 87256999

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde?
The IUPAC name of 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde (CID 160756394) is 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde is COCCCl.O=Cc1ccc[nH]1.
What is the InChIKey of 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde?
The InChIKey is RXMJQPFAVODZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.C3H7ClO/c7-4-5-2-1-3-6-5;1-5-3-2-4/h1-4,6H;2-3H2,1H3.
What are the key properties of 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde?
1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde has a molecular weight of 189.64 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxyethane;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 160756394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).