N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide

C16H10N8O8 — CID 135083403

IUPACN-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
SMILESN#Cc1ccc(N(CCN(c2ccc(C#N)cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N8O8/c17-9-11-1-3-13(15(7-11)21(25)26)19(23(29)30)5-6-20(24(31)32)14-4-2-12(10-18)8-16(14)22(27)28/h1-4,7-8H,5-6H2
InChIKeyYPGKDPXKMRBEJN-UHFFFAOYSA-N
MW442.30 g/mol
LogP1.94
Rot. Bonds9

About N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide

N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide (PubChem CID 135083403) has the molecular formula C16H10N8O8 and a molecular weight of 442.30 g/mol. Its IUPAC name is N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide.

Molecular Properties

Compound NameN-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
PubChem CID135083403
Molecular FormulaC16H10N8O8
Molecular Weight442.30 g/mol
Exact Mass442.06
IUPAC NameN-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
SMILESN#Cc1ccc(N(CCN(c2ccc(C#N)cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N8O8/c17-9-11-1-3-13(15(7-11)21(25)26)19(23(29)30)5-6-20(24(31)32)14-4-2-12(10-18)8-16(14)22(27)28/h1-4,7-8H,5-6H2
InChIKeyYPGKDPXKMRBEJN-UHFFFAOYSA-N
XLogP1.94
TPSA226.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
CID 79119878
4-amino-3-nitrobenzonitrile
CID 595901
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide?
The IUPAC name of N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide (CID 135083403) is N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide.
What is the SMILES notation for N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide?
The canonical SMILES for N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide is N#Cc1ccc(N(CCN(c2ccc(C#N)cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide?
The InChIKey is YPGKDPXKMRBEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N8O8/c17-9-11-1-3-13(15(7-11)21(25)26)19(23(29)30)5-6-20(24(31)32)14-4-2-12(10-18)8-16(14)22(27)28/h1-4,7-8H,5-6H2.
What are the key properties of N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide?
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide has a molecular weight of 442.30 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide is sourced from PubChem (CID 135083403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).