N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

C13H8N6O7 — CID 3826854

IUPACN-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H8N6O7/c1-6-4-7(17(20)21)2-3-8(6)14-11-9(18(22)23)5-10(19(24)25)12-13(11)16-26-15-12/h2-5,14H,1H3
InChIKeyCJLNZMLXXPXHEP-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.00
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 3826854) has the molecular formula C13H8N6O7 and a molecular weight of 360.24 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
PubChem CID3826854
Molecular FormulaC13H8N6O7
Molecular Weight360.24 g/mol
Exact Mass360.05
IUPAC NameN-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H8N6O7/c1-6-4-7(17(20)21)2-3-8(6)14-11-9(18(22)23)5-10(19(24)25)12-13(11)16-26-15-12/h2-5,14H,1H3
InChIKeyCJLNZMLXXPXHEP-UHFFFAOYSA-N
XLogP3.00
TPSA180.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 4564824
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 22706673
N-chloro-2-methyl-4-nitroaniline
CID 134879883
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904022
8-chloro-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43832735
1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)hydrazine
CID 57020323
N-(2-methyl-4-nitrophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 18316074
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
7-chloro-8-methyl-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43860082

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine (CID 3826854) is N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine is Cc1cc([N+](=O)[O-])ccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is CJLNZMLXXPXHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O7/c1-6-4-7(17(20)21)2-3-8(6)14-11-9(18(22)23)5-10(19(24)25)12-13(11)16-26-15-12/h2-5,14H,1H3.
What are the key properties of N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 360.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 3826854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).