2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile

C19H20N4O4 — CID 45351654

IUPAC2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)C(Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N4O4/c1-12(2)18(13-4-5-16-17(9-13)27-7-3-6-26-16)22-19-14(10-20)8-15(11-21-19)23(24)25/h4-5,8-9,11-12,18H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyRQTPLNPFLBSZPW-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.83
Rot. Bonds5

About 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile

2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile (PubChem CID 45351654) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile
PubChem CID45351654
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)C(Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N4O4/c1-12(2)18(13-4-5-16-17(9-13)27-7-3-6-26-16)22-19-14(10-20)8-15(11-21-19)23(24)25/h4-5,8-9,11-12,18H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyRQTPLNPFLBSZPW-UHFFFAOYSA-N
XLogP3.83
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.83
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

2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile
CID 8009476
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 60605223
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
2-[1-(2-methylphenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 60704178
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
5-nitro-2-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 63611914
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile (CID 45351654) is 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile is CC(C)C(Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is RQTPLNPFLBSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12(2)18(13-4-5-16-17(9-13)27-7-3-6-26-16)22-19-14(10-20)8-15(11-21-19)23(24)25/h4-5,8-9,11-12,18H,3,6-7H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile?
2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 45351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).