N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine

C11H15N5O3 — CID 3749056

IUPACN',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1ccc2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O3/c1-15(2)7-3-6-12-9-5-4-8-10(14-19-13-8)11(9)16(17)18/h4-5,12H,3,6-7H2,1-2H3
InChIKeyPXFJWLXZJVOUAV-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.49
Rot. Bonds6

About N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine

N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine (PubChem CID 3749056) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
PubChem CID3749056
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC NameN',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1ccc2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O3/c1-15(2)7-3-6-12-9-5-4-8-10(14-19-13-8)11(9)16(17)18/h4-5,12H,3,6-7H2,1-2H3
InChIKeyPXFJWLXZJVOUAV-UHFFFAOYSA-N
XLogP1.49
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
CID 114988005
4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride
CID 5388836
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 126478981

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine (CID 3749056) is N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine is CN(C)CCCNc1ccc2nonc2c1[N+](=O)[O-].
What is the InChIKey of N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine?
The InChIKey is PXFJWLXZJVOUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-15(2)7-3-6-12-9-5-4-8-10(14-19-13-8)11(9)16(17)18/h4-5,12H,3,6-7H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine has a molecular weight of 265.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 3749056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).