(NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide

C10H12N6O4 — CID 135419935

IUPAC(NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(c2ccc([N+](=O)[O-])cc2)CN/C1=N\[N+](=O)[O-]
InChIInChI=1S/C10H12N6O4/c1-13-7-14(6-11-10(13)12-16(19)20)8-2-4-9(5-3-8)15(17)18/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyUFHPOHAYAZXMEH-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.40
Rot. Bonds3

About (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide

(NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 135419935) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID135419935
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name(NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(c2ccc([N+](=O)[O-])cc2)CN/C1=N\[N+](=O)[O-]
InChIInChI=1S/C10H12N6O4/c1-13-7-14(6-11-10(13)12-16(19)20)8-2-4-9(5-3-8)15(17)18/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyUFHPOHAYAZXMEH-UHFFFAOYSA-N
XLogP0.40
TPSA117.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(NZ)-N-(1-methyl-5-phenyl-1,3,5-triazinan-2-ylidene)nitramide
CID 135727121
N-[1-(4-nitrophenyl)imidazolidin-2-ylidene]nitramide
CID 152747111
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
6-methyl-2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptane
CID 154969076
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride
CID 69429847
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide (CID 135419935) is (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide is CN1CN(c2ccc([N+](=O)[O-])cc2)CN/C1=N\[N+](=O)[O-].
What is the InChIKey of (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is UFHPOHAYAZXMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4/c1-13-7-14(6-11-10(13)12-16(19)20)8-2-4-9(5-3-8)15(17)18/h2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide?
(NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 280.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-methyl-5-(4-nitrophenyl)-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 135419935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).