3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol

C14H13N5O4 — CID 3822759

IUPAC3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
SMILESCN(C)c1cc(Nc2cccc(O)c2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H13N5O4/c1-18(2)11-7-10(15-8-4-3-5-9(20)6-8)14(19(21)22)13-12(11)16-23-17-13/h3-7,15,20H,1-2H3
InChIKeyDDOYWXWZKWCSAW-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.65
Rot. Bonds4

About 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol

3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol (PubChem CID 3822759) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol.

Molecular Properties

Compound Name3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
PubChem CID3822759
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
SMILESCN(C)c1cc(Nc2cccc(O)c2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H13N5O4/c1-18(2)11-7-10(15-8-4-3-5-9(20)6-8)14(19(21)22)13-12(11)16-23-17-13/h3-7,15,20H,1-2H3
InChIKeyDDOYWXWZKWCSAW-UHFFFAOYSA-N
XLogP2.65
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The IUPAC name of 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol (CID 3822759) is 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol.
What is the SMILES notation for 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The canonical SMILES for 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol is CN(C)c1cc(Nc2cccc(O)c2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The InChIKey is DDOYWXWZKWCSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-18(2)11-7-10(15-8-4-3-5-9(20)6-8)14(19(21)22)13-12(11)16-23-17-13/h3-7,15,20H,1-2H3.
What are the key properties of 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol has a molecular weight of 315.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol is sourced from PubChem (CID 3822759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).