N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

C18H18N6O6 — CID 4312895

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESCOc1cc(Nc2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O6/c1-10-7-13(23(25)26)15(29-2)9-11(10)19-12-8-14(22-5-3-4-6-22)18(24(27)28)17-16(12)20-30-21-17/h7-9,19H,3-6H2,1-2H3
InChIKeyQPMJSJBKCKHMHM-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.70
Rot. Bonds6

About N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (PubChem CID 4312895) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
PubChem CID4312895
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESCOc1cc(Nc2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O6/c1-10-7-13(23(25)26)15(29-2)9-11(10)19-12-8-14(22-5-3-4-6-22)18(24(27)28)17-16(12)20-30-21-17/h7-9,19H,3-6H2,1-2H3
InChIKeyQPMJSJBKCKHMHM-UHFFFAOYSA-N
XLogP3.70
TPSA149.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.70
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-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 7370850
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
CID 540733
(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356342
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
CID 143161171

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (CID 4312895) is N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is COc1cc(Nc2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is QPMJSJBKCKHMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6/c1-10-7-13(23(25)26)15(29-2)9-11(10)19-12-8-14(22-5-3-4-6-22)18(24(27)28)17-16(12)20-30-21-17/h7-9,19H,3-6H2,1-2H3.
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 414.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 4312895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).