2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile

C16H14N4O4 — CID 133385680

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCc2cccc3c2OCCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4/c17-9-11-5-6-18-16(14(11)20(21)22)19-10-12-3-1-4-13-15(12)24-8-2-7-23-13/h1,3-6H,2,7-8,10H2,(H,18,19)
InChIKeyYVZDZFZDPCVXFW-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.63
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile

2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile (PubChem CID 133385680) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile
PubChem CID133385680
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCc2cccc3c2OCCCO3)c1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4/c17-9-11-5-6-18-16(14(11)20(21)22)19-10-12-3-1-4-13-15(12)24-8-2-7-23-13/h1,3-6H,2,7-8,10H2,(H,18,19)
InChIKeyYVZDZFZDPCVXFW-UHFFFAOYSA-N
XLogP2.63
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitropyridin-2-amine
CID 133385570
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
2-[(1-ethylcyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103764880
2-[(1-aminocyclobutyl)methylamino]-3-nitropyridine-4-carbonitrile
CID 103354068
2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile
CID 82794901
N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine
CID 75404815
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile (CID 133385680) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(NCc2cccc3c2OCCCO3)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile?
The InChIKey is YVZDZFZDPCVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c17-9-11-5-6-18-16(14(11)20(21)22)19-10-12-3-1-4-13-15(12)24-8-2-7-23-13/h1,3-6H,2,7-8,10H2,(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile?
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile has a molecular weight of 326.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 133385680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).