7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one

C17H13BrN2O5 — CID 78795243

IUPAC7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C17H13BrN2O5/c1-24-15-5-3-12(20(22)23)8-14(15)19-9-10-6-17(21)25-16-7-11(18)2-4-13(10)16/h2-8,19H,9H2,1H3
InChIKeyOXBRNWMEVSDZLJ-UHFFFAOYSA-N
MW405.20 g/mol
LogP4.08
Rot. Bonds5

About 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one

7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one (PubChem CID 78795243) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
PubChem CID78795243
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Name7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C17H13BrN2O5/c1-24-15-5-3-12(20(22)23)8-14(15)19-9-10-6-17(21)25-16-7-11(18)2-4-13(10)16/h2-8,19H,9H2,1H3
InChIKeyOXBRNWMEVSDZLJ-UHFFFAOYSA-N
XLogP4.08
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 43717768
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one (CID 78795243) is 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one is COc1ccc([N+](=O)[O-])cc1NCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one?
The InChIKey is OXBRNWMEVSDZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c1-24-15-5-3-12(20(22)23)8-14(15)19-9-10-6-17(21)25-16-7-11(18)2-4-13(10)16/h2-8,19H,9H2,1H3.
What are the key properties of 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one?
7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one has a molecular weight of 405.20 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one is sourced from PubChem (CID 78795243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).