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

C14H10N4O5 — CID 2836637

IUPACmethyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O5/c1-22-14(19)8-2-4-9(5-3-8)15-11-7-6-10-12(17-23-16-10)13(11)18(20)21/h2-7,15H,1H3
InChIKeyGRMHFTKMDCTXAY-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.66
Rot. Bonds4

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

methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate (PubChem CID 2836637) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
PubChem CID2836637
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O5/c1-22-14(19)8-2-4-9(5-3-8)15-11-7-6-10-12(17-23-16-10)13(11)18(20)21/h2-7,15H,1H3
InChIKeyGRMHFTKMDCTXAY-UHFFFAOYSA-N
XLogP2.66
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
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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Related Compounds

N-(4-methoxy-2-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3280820
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
N-(5-chloro-4-iodo-2-phosphanylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 144870021
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate (CID 2836637) is methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate is COC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate?
The InChIKey is GRMHFTKMDCTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5/c1-22-14(19)8-2-4-9(5-3-8)15-11-7-6-10-12(17-23-16-10)13(11)18(20)21/h2-7,15H,1H3.
What are the key properties of methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate?
methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate has a molecular weight of 314.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-nitro-2,1,3-benzoxadiazol-5-yl)amino]benzoate is sourced from PubChem (CID 2836637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).