N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H11N5O3 — CID 60965591

IUPACN-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c3nonc23)cn1
InChIInChI=1S/C13H11N5O3/c1-8-2-3-9(6-14-8)7-15-10-4-5-11(18(19)20)13-12(10)16-21-17-13/h2-6,15H,7H2,1H3
InChIKeyUYGJXWJJIACROO-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.45
Rot. Bonds4

About N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 60965591) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID60965591
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c3nonc23)cn1
InChIInChI=1S/C13H11N5O3/c1-8-2-3-9(6-14-8)7-15-10-4-5-11(18(19)20)13-12(10)16-21-17-13/h2-6,15H,7H2,1H3
InChIKeyUYGJXWJJIACROO-UHFFFAOYSA-N
XLogP2.45
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.45
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'}

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Related Compounds

N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 160921852
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
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 79531329
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
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
CID 90896022
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 60965591) is N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is Cc1ccc(CNc2ccc([N+](=O)[O-])c3nonc23)cn1.
What is the InChIKey of N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is UYGJXWJJIACROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-8-2-3-9(6-14-8)7-15-10-4-5-11(18(19)20)13-12(10)16-21-17-13/h2-6,15H,7H2,1H3.
What are the key properties of N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 285.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 60965591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).