N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H16N4O4 — CID 103742824

IUPACN-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])c3nonc23)C1(C)C
InChIInChI=1S/C13H16N4O4/c1-13(2)9(6-10(13)20-3)14-7-4-5-8(17(18)19)12-11(7)15-21-16-12/h4-5,9-10,14H,6H2,1-3H3
InChIKeyNFJJCAOQQYRVJR-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.36
Rot. Bonds4

About N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 103742824) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID103742824
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])c3nonc23)C1(C)C
InChIInChI=1S/C13H16N4O4/c1-13(2)9(6-10(13)20-3)14-7-4-5-8(17(18)19)12-11(7)15-21-16-12/h4-5,9-10,14H,6H2,1-3H3
InChIKeyNFJJCAOQQYRVJR-UHFFFAOYSA-N
XLogP2.36
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
4-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,1,3-benzoxadiazol-7-amine
CID 11580555
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
N-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43394998
3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 104917855
N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 61368890
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methyl-3-nitropyridin-2-amine
CID 103742736
N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115598638
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 103742824) is N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is COC1CC(Nc2ccc([N+](=O)[O-])c3nonc23)C1(C)C.
What is the InChIKey of N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is NFJJCAOQQYRVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-13(2)9(6-10(13)20-3)14-7-4-5-8(17(18)19)12-11(7)15-21-16-12/h4-5,9-10,14H,6H2,1-3H3.
What are the key properties of N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 292.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 103742824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).