2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline

C16H15ClN2O4 — CID 43009208

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
SMILESCN(CC1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H15ClN2O4/c1-18(14-7-6-11(19(20)21)8-13(14)17)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3
InChIKeyQFVTVULMVINQQP-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline (PubChem CID 43009208) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
PubChem CID43009208
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
SMILESCN(CC1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H15ClN2O4/c1-18(14-7-6-11(19(20)21)8-13(14)17)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3
InChIKeyQFVTVULMVINQQP-UHFFFAOYSA-N
XLogP3.52
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9183087
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-nitroquinolin-8-amine
CID 55532599
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 51248989
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 27247904
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 8586814
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51298845
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline (CID 43009208) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline is CN(CC1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline?
The InChIKey is QFVTVULMVINQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-18(14-7-6-11(19(20)21)8-13(14)17)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline has a molecular weight of 334.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 43009208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).