N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C14H18ClNO2 — CID 114211890

IUPACN-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCOCCC(CCl)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H18ClNO2/c1-18-7-6-11(9-15)16-14(17)13-8-10-4-2-3-5-12(10)13/h2-5,11,13H,6-9H2,1H3,(H,16,17)
InChIKeyUPTNPDMMIPLIFX-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.09
Rot. Bonds6

About N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 114211890) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID114211890
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCOCCC(CCl)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H18ClNO2/c1-18-7-6-11(9-15)16-14(17)13-8-10-4-2-3-5-12(10)13/h2-5,11,13H,6-9H2,1H3,(H,16,17)
InChIKeyUPTNPDMMIPLIFX-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

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Related Compounds

N-(1-chloro-4-methylpentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113272455
N-(1-aminohexan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 80696358
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
CID 66394930
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
N-(4-hydroxy-1-methoxybutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 103799339
N-(4-hydroxypentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113376584
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114177782
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 114211890) is N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is COCCC(CCl)NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is UPTNPDMMIPLIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-18-7-6-11(9-15)16-14(17)13-8-10-4-2-3-5-12(10)13/h2-5,11,13H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 267.76 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 114211890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).