methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate

C14H9N5O7 — CID 4170370

IUPACmethyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H9N5O7/c1-25-14(20)7-2-4-8(5-3-7)15-11-9(18(21)22)6-10(19(23)24)12-13(11)17-26-16-12/h2-6,15H,1H3
InChIKeyKOJWOUXYLFATTD-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate

methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate (PubChem CID 4170370) has the molecular formula C14H9N5O7 and a molecular weight of 359.25 g/mol. Its IUPAC name is methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
PubChem CID4170370
Molecular FormulaC14H9N5O7
Molecular Weight359.25 g/mol
Exact Mass359.05
IUPAC Namemethyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C14H9N5O7/c1-25-14(20)7-2-4-8(5-3-7)15-11-9(18(21)22)6-10(19(23)24)12-13(11)17-26-16-12/h2-6,15H,1H3
InChIKeyKOJWOUXYLFATTD-UHFFFAOYSA-N
XLogP2.57
TPSA163.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
CID 2836637
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
N-(2-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 3826854
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 4564824
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088
amino-[8-(4-ethoxycarbonylanilino)-2-methyl-5-nitroquinolin-7-yl]-oxoazanium
CID 23991983
methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate (CID 4170370) is methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate?
The InChIKey is KOJWOUXYLFATTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O7/c1-25-14(20)7-2-4-8(5-3-7)15-11-9(18(21)22)6-10(19(23)24)12-13(11)17-26-16-12/h2-6,15H,1H3.
What are the key properties of methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate?
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate has a molecular weight of 359.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate is sourced from PubChem (CID 4170370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).