2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide

C19H17ClN2O5 — CID 60549081

IUPAC2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN2O5/c20-15-5-4-13(22(24)25)10-14(15)19(23)21-18(11-1-2-11)12-3-6-16-17(9-12)27-8-7-26-16/h3-6,9-11,18H,1-2,7-8H2,(H,21,23)
InChIKeyXOYJFSJRSSUJNJ-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.90
Rot. Bonds5

About 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide

2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide (PubChem CID 60549081) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide
PubChem CID60549081
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17ClN2O5/c20-15-5-4-13(22(24)25)10-14(15)19(23)21-18(11-1-2-11)12-3-6-16-17(9-12)27-8-7-26-16/h3-6,9-11,18H,1-2,7-8H2,(H,21,23)
InChIKeyXOYJFSJRSSUJNJ-UHFFFAOYSA-N
XLogP3.90
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
CID 97001078
3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 136544379
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-nitrobenzamide
CID 115301113
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 39966308
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
(4R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 97079177
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
2-(2-chlorophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropane-1-carboxamide
CID 55921576
4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 96567639

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide (CID 60549081) is 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide is O=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide?
The InChIKey is XOYJFSJRSSUJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c20-15-5-4-13(22(24)25)10-14(15)19(23)21-18(11-1-2-11)12-3-6-16-17(9-12)27-8-7-26-16/h3-6,9-11,18H,1-2,7-8H2,(H,21,23).
What are the key properties of 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide has a molecular weight of 388.81 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 60549081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).