4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline

C15H13ClN2O4 — CID 7858688

IUPAC4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H13ClN2O4/c16-10-5-6-12(13(7-10)18(19)20)17-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11,17H,8-9H2/t11-/m0/s1
InChIKeySHRGVPKUQZDVGY-NSHDSACASA-N
MW320.73 g/mol
LogP3.50
Rot. Bonds4

About 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline

4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline (PubChem CID 7858688) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
PubChem CID7858688
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H13ClN2O4/c16-10-5-6-12(13(7-10)18(19)20)17-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11,17H,8-9H2/t11-/m0/s1
InChIKeySHRGVPKUQZDVGY-NSHDSACASA-N
XLogP3.50
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.50
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3934566
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine
CID 138621594
(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 125138515
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7432529
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline (CID 7858688) is 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Cl)ccc1NC[C@H]1COc2ccccc2O1.
What is the InChIKey of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline?
The InChIKey is SHRGVPKUQZDVGY-NSHDSACASA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-10-5-6-12(13(7-10)18(19)20)17-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11,17H,8-9H2/t11-/m0/s1.
What are the key properties of 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline?
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline has a molecular weight of 320.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 7858688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).