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

C20H21N3O4 — CID 8009476

IUPAC2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile
SMILESCC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H21N3O4/c1-13(2)20(14-4-7-18-19(11-14)27-9-3-8-26-18)22-17-6-5-16(23(24)25)10-15(17)12-21/h4-7,10-11,13,20,22H,3,8-9H2,1-2H3/t20-/m0/s1
InChIKeyZFFCZHRXVWFILX-FQEVSTJZSA-N
MW367.41 g/mol
LogP4.44
Rot. Bonds5

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

2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile (PubChem CID 8009476) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile
PubChem CID8009476
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile
SMILESCC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H21N3O4/c1-13(2)20(14-4-7-18-19(11-14)27-9-3-8-26-18)22-17-6-5-16(23(24)25)10-15(17)12-21/h4-7,10-11,13,20,22H,3,8-9H2,1-2H3/t20-/m0/s1
InChIKeyZFFCZHRXVWFILX-FQEVSTJZSA-N
XLogP4.44
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.44
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

2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile
CID 45351654
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 60605223
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 41260522
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
CID 43178626
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile (CID 8009476) is 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile is CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile?
The InChIKey is ZFFCZHRXVWFILX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(2)20(14-4-7-18-19(11-14)27-9-3-8-26-18)22-17-6-5-16(23(24)25)10-15(17)12-21/h4-7,10-11,13,20,22H,3,8-9H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile?
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile has a molecular weight of 367.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 8009476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).