N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide

C14H12N10O12 — CID 160763059

IUPACN-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide
SMILESNc1c([N+](=O)[O-])ccc(N(CCN(c2ccc([N+](=O)[O-])c(N)c2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H12N10O12/c15-11-7(19(25)26)1-3-9(13(11)21(29)30)17(23(33)34)5-6-18(24(35)36)10-4-2-8(20(27)28)12(16)14(10)22(31)32/h1-4H,5-6,15-16H2
InChIKeyRYICAIVXDHWQAL-UHFFFAOYSA-N
MW512.31 g/mol
LogP1.18
Rot. Bonds11

About N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide

N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide (PubChem CID 160763059) has the molecular formula C14H12N10O12 and a molecular weight of 512.31 g/mol. Its IUPAC name is N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide.

Molecular Properties

Compound NameN-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide
PubChem CID160763059
Molecular FormulaC14H12N10O12
Molecular Weight512.31 g/mol
Exact Mass512.06
IUPAC NameN-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide
SMILESNc1c([N+](=O)[O-])ccc(N(CCN(c2ccc([N+](=O)[O-])c(N)c2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H12N10O12/c15-11-7(19(25)26)1-3-9(13(11)21(29)30)17(23(33)34)5-6-18(24(35)36)10-4-2-8(20(27)28)12(16)14(10)22(31)32/h1-4H,5-6,15-16H2
InChIKeyRYICAIVXDHWQAL-UHFFFAOYSA-N
XLogP1.18
TPSA317.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
N-(3-amino-2,4-dinitrophenyl)hydroxylamine
CID 4122102
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine
CID 57376603
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine
CID 145417322
2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 107351216
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide?
The IUPAC name of N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide (CID 160763059) is N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide.
What is the SMILES notation for N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide?
The canonical SMILES for N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide is Nc1c([N+](=O)[O-])ccc(N(CCN(c2ccc([N+](=O)[O-])c(N)c2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide?
The InChIKey is RYICAIVXDHWQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N10O12/c15-11-7(19(25)26)1-3-9(13(11)21(29)30)17(23(33)34)5-6-18(24(35)36)10-4-2-8(20(27)28)12(16)14(10)22(31)32/h1-4H,5-6,15-16H2.
What are the key properties of N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide?
N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide has a molecular weight of 512.31 g/mol, XLogP of 1.18, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide is sourced from PubChem (CID 160763059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).