4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile

C19H20N4O2 — CID 4920567

IUPAC4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C19H20N4O2/c20-9-15-4-17(18(23(24)25)5-16(15)10-21)22-11-19-6-12-1-13(7-19)3-14(2-12)8-19/h4-5,12-14,22H,1-3,6-8,11H2
InChIKeyASUFDUNKQBJZNU-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.97
Rot. Bonds4

About 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile

4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 4920567) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID4920567
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C19H20N4O2/c20-9-15-4-17(18(23(24)25)5-16(15)10-21)22-11-19-6-12-1-13(7-19)3-14(2-12)8-19/h4-5,12-14,22H,1-3,6-8,11H2
InChIKeyASUFDUNKQBJZNU-UHFFFAOYSA-N
XLogP3.97
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
5-[(2-nitroanilino)methyl]adamantan-2-ol
CID 70926318
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile
CID 7306477
4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
CID 22730690
N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
CID 26910705
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 68758984
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
2-(1-adamantyl)-4,6-dinitrobenzonitrile
CID 101288090
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile (CID 4920567) is 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is ASUFDUNKQBJZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-9-15-4-17(18(23(24)25)5-16(15)10-21)22-11-19-6-12-1-13(7-19)3-14(2-12)8-19/h4-5,12-14,22H,1-3,6-8,11H2.
What are the key properties of 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 4920567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).