7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C13H9ClN4O4 — CID 2836597

IUPAC7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9ClN4O4/c1-21-8-4-2-7(3-5-8)15-10-6-9(14)11-12(17-22-16-11)13(10)18(19)20/h2-6,15H,1H3
InChIKeyCLUXLTSHVTWONO-UHFFFAOYSA-N
MW320.69 g/mol
LogP3.54
Rot. Bonds4

About 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836597) has the molecular formula C13H9ClN4O4 and a molecular weight of 320.69 g/mol. Its IUPAC name is 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2836597
Molecular FormulaC13H9ClN4O4
Molecular Weight320.69 g/mol
Exact Mass320.03
IUPAC Name7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9ClN4O4/c1-21-8-4-2-7(3-5-8)15-10-6-9(14)11-12(17-22-16-11)13(10)18(19)20/h2-6,15H,1H3
InChIKeyCLUXLTSHVTWONO-UHFFFAOYSA-N
XLogP3.54
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 53.54
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

4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 2836592
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6615217
N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 2846942
5-N-(2,5-dichlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 4309402
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518501
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2836597) is 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is COc1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is CLUXLTSHVTWONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O4/c1-21-8-4-2-7(3-5-8)15-10-6-9(14)11-12(17-22-16-11)13(10)18(19)20/h2-6,15H,1H3.
What are the key properties of 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 320.69 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2836597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).