butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate

C11H13ClN2O3 — CID 172552242

IUPACbutyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate
SMILESCCCCOC(=O)Nc1c(C=O)ccnc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-2-3-6-17-11(16)14-9-8(7-15)4-5-13-10(9)12/h4-5,7H,2-3,6H2,1H3,(H,14,16)
InChIKeyQPXYMAYDSHGKQQ-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.90
Rot. Bonds5

About butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate

butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate (PubChem CID 172552242) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate
PubChem CID172552242
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namebutyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate
SMILESCCCCOC(=O)Nc1c(C=O)ccnc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-2-3-6-17-11(16)14-9-8(7-15)4-5-13-10(9)12/h4-5,7H,2-3,6H2,1H3,(H,14,16)
InChIKeyQPXYMAYDSHGKQQ-UHFFFAOYSA-N
XLogP2.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-(6-chloro-3-formyl-2-pyridinyl)carbamate
CID 178077855
ethyl N-(2-chloro-4-methyl-3-pyridinyl)carbamate
CID 65490501
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
butyl 4-butoxy-2-chloropyridine-3-carboxylate
CID 122551404
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl 2-chloropyridine-3-carboxylate
CID 11310412
CID 22135188
CID 22135188
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
butyl N-[(4-methyl-2-pyridinyl)methyl]carbamate
CID 155071735
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
butyl N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamate
CID 175814710
butyl N-[3-(trifluoromethyl)pyrazin-2-yl]carbamate
CID 138494618

Frequently Asked Questions

What is the IUPAC name of butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate?
The IUPAC name of butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate (CID 172552242) is butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate.
What is the SMILES notation for butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate?
The canonical SMILES for butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate is CCCCOC(=O)Nc1c(C=O)ccnc1Cl.
What is the InChIKey of butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate?
The InChIKey is QPXYMAYDSHGKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-2-3-6-17-11(16)14-9-8(7-15)4-5-13-10(9)12/h4-5,7H,2-3,6H2,1H3,(H,14,16).
What are the key properties of butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate?
butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate has a molecular weight of 256.69 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate is sourced from PubChem (CID 172552242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).