N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine

C15H15N3O4 — CID 133385570

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C15H15N3O4/c19-18(20)12-5-6-14(17-10-12)16-9-11-3-1-4-13-15(11)22-8-2-7-21-13/h1,3-6,10H,2,7-9H2,(H,16,17)
InChIKeyVTWKRBPMSXZZON-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.76
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine (PubChem CID 133385570) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
PubChem CID133385570
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C15H15N3O4/c19-18(20)12-5-6-14(17-10-12)16-9-11-3-1-4-13-15(11)22-8-2-7-21-13/h1,3-6,10H,2,7-9H2,(H,16,17)
InChIKeyVTWKRBPMSXZZON-UHFFFAOYSA-N
XLogP2.76
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.76
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-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 133385479
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 133385680
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
CID 133385493
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439624
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyrazine-2-carboxamide
CID 133385526
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
CID 133385646
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5,6,7,8-tetrahydroquinoxalin-2-amine
CID 154758241
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133385590

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine (CID 133385570) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCc2cccc3c2OCCCO3)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine?
The InChIKey is VTWKRBPMSXZZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-18(20)12-5-6-14(17-10-12)16-9-11-3-1-4-13-15(11)22-8-2-7-21-13/h1,3-6,10H,2,7-9H2,(H,16,17).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine has a molecular weight of 301.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 133385570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).