4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline

C15H13ClN2O3 — CID 43804323

IUPAC4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H13ClN2O3/c16-12-2-3-13(14(8-12)18(19)20)17-9-10-1-4-15-11(7-10)5-6-21-15/h1-4,7-8,17H,5-6,9H2
InChIKeyXOASJCZILVLTOG-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.80
Rot. Bonds4

About 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline

4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline (PubChem CID 43804323) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline
PubChem CID43804323
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H13ClN2O3/c16-12-2-3-13(14(8-12)18(19)20)17-9-10-1-4-15-11(7-10)5-6-21-15/h1-4,7-8,17H,5-6,9H2
InChIKeyXOASJCZILVLTOG-UHFFFAOYSA-N
XLogP3.80
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
CID 43804373
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline (CID 43804323) is 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1cc(Cl)ccc1NCc1ccc2c(c1)CCO2.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline?
The InChIKey is XOASJCZILVLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-12-2-3-13(14(8-12)18(19)20)17-9-10-1-4-15-11(7-10)5-6-21-15/h1-4,7-8,17H,5-6,9H2.
What are the key properties of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline?
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline has a molecular weight of 304.73 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 43804323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).