N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide

C15H20ClNO2 — CID 114305640

IUPACN-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)C(CCl)NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H20ClNO2/c1-10(2)13(8-16)17-15(18)12-7-11-5-3-4-6-14(11)19-9-12/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)
InChIKeyGRNBNJQUQSOWEM-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.62
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 114305640) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID114305640
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)C(CCl)NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H20ClNO2/c1-10(2)13(8-16)17-15(18)12-7-11-5-3-4-6-14(11)19-9-12/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)
InChIKeyGRNBNJQUQSOWEM-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 114305640) is N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide is CC(C)C(CCl)NC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is GRNBNJQUQSOWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(2)13(8-16)17-15(18)12-7-11-5-3-4-6-14(11)19-9-12/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 281.78 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 114305640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).