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

C14H12N4O4 — CID 2904476

IUPACN-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H12N4O4/c1-2-21-10-5-3-9(4-6-10)15-11-7-8-12(18(19)20)14-13(11)16-22-17-14/h3-8,15H,2H2,1H3
InChIKeyYPJQGOILIAZVRV-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.27
Rot. Bonds5

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

N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 2904476) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID2904476
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC NameN-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H12N4O4/c1-2-21-10-5-3-9(4-6-10)15-11-7-8-12(18(19)20)14-13(11)16-22-17-14/h3-8,15H,2H2,1H3
InChIKeyYPJQGOILIAZVRV-UHFFFAOYSA-N
XLogP3.27
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.27
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-(4-ethoxyphenyl)-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

N-(2,1,3-benzoxadiazol-5-yl)-N'-(4-methoxyphenyl)urea
CID 2823086
4-[(5,7-Dinitro-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)imino]cyclohexa-2,5-dien-1-one
CID 3097913
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 44276558
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]propanamide
CID 876205
N-(3-Methoxyphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 3128206
(2,4-Dimethoxy-phenyl)-(7-nitro-benzo[1,2,5]oxadiazol-4-yl)-amine
CID 3153576
3-({7-[(4-Methoxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)propan-1-ol
CID 4098455
4-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]phenol
CID 3128214
N-((4-Methoxyphenyl)methyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 99555
N-2,1,3-benzothiadiazol-5-yl-N'-(4-ethoxyphenyl)urea
CID 753202
N-(3-methoxyphenyl)-7-(4-morpholinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2904458
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3394480

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 2904476) is N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is YPJQGOILIAZVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-2-21-10-5-3-9(4-6-10)15-11-7-8-12(18(19)20)14-13(11)16-22-17-14/h3-8,15H,2H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 300.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 2904476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).