7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one

C14H10N2O5 — CID 171471950

IUPAC7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)cc(N)c2oc(=O)oc12
InChIInChI=1S/C14H10N2O5/c1-7-10(8-2-4-9(5-3-8)16(18)19)6-11(15)13-12(7)20-14(17)21-13/h2-6H,15H2,1H3
InChIKeyWABLLANQZZJBIW-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.85
Rot. Bonds2

About 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one

7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one (PubChem CID 171471950) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one
PubChem CID171471950
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)cc(N)c2oc(=O)oc12
InChIInChI=1S/C14H10N2O5/c1-7-10(8-2-4-9(5-3-8)16(18)19)6-11(15)13-12(7)20-14(17)21-13/h2-6H,15H2,1H3
InChIKeyWABLLANQZZJBIW-UHFFFAOYSA-N
XLogP2.85
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 89217409
CID 89217409
2,6-difluoro-3-(4-nitrophenyl)aniline
CID 165455095
4-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 28688793
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
6-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 131865111
7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
CID 15388824
2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran
CID 174494373
3-methyl-4-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10489682
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one?
The IUPAC name of 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one (CID 171471950) is 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one.
What is the SMILES notation for 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one?
The canonical SMILES for 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one is Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(N)c2oc(=O)oc12.
What is the InChIKey of 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one?
The InChIKey is WABLLANQZZJBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c1-7-10(8-2-4-9(5-3-8)16(18)19)6-11(15)13-12(7)20-14(17)21-13/h2-6H,15H2,1H3.
What are the key properties of 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one?
7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one has a molecular weight of 286.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methyl-5-(4-nitrophenyl)-1,3-benzodioxol-2-one is sourced from PubChem (CID 171471950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).