N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C12H14N4O3 — CID 103736962

IUPACN-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1(CNc2ccc([N+](=O)[O-])c3nonc23)CCC1
InChIInChI=1S/C12H14N4O3/c1-12(5-2-6-12)7-13-8-3-4-9(16(17)18)11-10(8)14-19-15-11/h3-4,13H,2,5-7H2,1H3
InChIKeyQJOWZIZJRLBJIC-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.73
Rot. Bonds4

About N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 103736962) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID103736962
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1(CNc2ccc([N+](=O)[O-])c3nonc23)CCC1
InChIInChI=1S/C12H14N4O3/c1-12(5-2-6-12)7-13-8-3-4-9(16(17)18)11-10(8)14-19-15-11/h3-4,13H,2,5-7H2,1H3
InChIKeyQJOWZIZJRLBJIC-UHFFFAOYSA-N
XLogP2.73
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-ethylcyclopropyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736824
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
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
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 103736962) is N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CC1(CNc2ccc([N+](=O)[O-])c3nonc23)CCC1.
What is the InChIKey of N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is QJOWZIZJRLBJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-12(5-2-6-12)7-13-8-3-4-9(16(17)18)11-10(8)14-19-15-11/h3-4,13H,2,5-7H2,1H3.
What are the key properties of N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 262.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 103736962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).