2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate

C16H14BrN2O6- — CID 9090958

IUPAC2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate
SMILESCOc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc(OC)c1Br
InChIInChI=1S/C16H15BrN2O6/c1-24-13-6-9(7-14(25-2)15(13)17)16(21)18-8-10-5-11(19(22)23)3-4-12(10)20/h3-7,20H,8H2,1-2H3,(H,18,21)/p-1
InChIKeyBYPNQNIQVGBMBS-UHFFFAOYSA-M
MW410.20 g/mol
LogP2.38
Rot. Bonds6

About 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate

2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate (PubChem CID 9090958) has the molecular formula C16H14BrN2O6- and a molecular weight of 410.20 g/mol. Its IUPAC name is 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate
PubChem CID9090958
Molecular FormulaC16H14BrN2O6-
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC Name2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate
SMILESCOc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc(OC)c1Br
InChIInChI=1S/C16H15BrN2O6/c1-24-13-6-9(7-14(25-2)15(13)17)16(21)18-8-10-5-11(19(22)23)3-4-12(10)20/h3-7,20H,8H2,1-2H3,(H,18,21)/p-1
InChIKeyBYPNQNIQVGBMBS-UHFFFAOYSA-M
XLogP2.38
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
CID 9090952
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
CID 9090996
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127
4-bromo-N-(2-hydroxyethyl)-3,5-dimethoxybenzamide
CID 43392944
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
4-bromo-N-(2-chloroprop-2-enyl)-3,5-dimethoxybenzamide
CID 115636723
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate
CID 25232597
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate (CID 9090958) is 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate is COc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc(OC)c1Br.
What is the InChIKey of 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate?
The InChIKey is BYPNQNIQVGBMBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15BrN2O6/c1-24-13-6-9(7-14(25-2)15(13)17)16(21)18-8-10-5-11(19(22)23)3-4-12(10)20/h3-7,20H,8H2,1-2H3,(H,18,21)/p-1.
What are the key properties of 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate?
2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate has a molecular weight of 410.20 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate is sourced from PubChem (CID 9090958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).