N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

C17H16N2O5 — CID 51203429

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1CNC1CCOc3ccccc31)OCO2
InChIInChI=1S/C17H16N2O5/c20-19(21)14-8-17-16(23-10-24-17)7-11(14)9-18-13-5-6-22-15-4-2-1-3-12(13)15/h1-4,7-8,13,18H,5-6,9-10H2
InChIKeyOBMPEYSUWRLSJV-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.94
Rot. Bonds4

About N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 51203429) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID51203429
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1CNC1CCOc3ccccc31)OCO2
InChIInChI=1S/C17H16N2O5/c20-19(21)14-8-17-16(23-10-24-17)7-11(14)9-18-13-5-6-22-15-4-2-1-3-12(13)15/h1-4,7-8,13,18H,5-6,9-10H2
InChIKeyOBMPEYSUWRLSJV-UHFFFAOYSA-N
XLogP2.94
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 47008998
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 95380317
N-[(5-bromo-2-chlorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 103792365
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid
CID 103250046
N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 63051373
N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 99812955
N-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 60663725
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 102833135
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 51203429) is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is O=[N+]([O-])c1cc2c(cc1CNC1CCOc3ccccc31)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is OBMPEYSUWRLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-19(21)14-8-17-16(23-10-24-17)7-11(14)9-18-13-5-6-22-15-4-2-1-3-12(13)15/h1-4,7-8,13,18H,5-6,9-10H2.
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 328.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 51203429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).