[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol

C14H11BrN2O7 — CID 126128858

IUPAC[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O7/c1-23-13-5-8(7-18)4-10(15)14(13)24-12-3-2-9(16(19)20)6-11(12)17(21)22/h2-6,18H,7H2,1H3
InChIKeyZKSLLBSMDVKJAJ-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.56
Rot. Bonds6

About [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol

[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol (PubChem CID 126128858) has the molecular formula C14H11BrN2O7 and a molecular weight of 399.15 g/mol. Its IUPAC name is [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
PubChem CID126128858
Molecular FormulaC14H11BrN2O7
Molecular Weight399.15 g/mol
Exact Mass397.97
IUPAC Name[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O7/c1-23-13-5-8(7-18)4-10(15)14(13)24-12-3-2-9(16(19)20)6-11(12)17(21)22/h2-6,18H,7H2,1H3
InChIKeyZKSLLBSMDVKJAJ-UHFFFAOYSA-N
XLogP3.56
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
CID 126116017
[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
CID 126117483
2-[(5E)-5-[[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774124
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 3624457
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126219225
(E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090444
N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126339251
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol?
The IUPAC name of [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol (CID 126128858) is [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol.
What is the SMILES notation for [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol?
The canonical SMILES for [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol is COc1cc(CO)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol?
The InChIKey is ZKSLLBSMDVKJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O7/c1-23-13-5-8(7-18)4-10(15)14(13)24-12-3-2-9(16(19)20)6-11(12)17(21)22/h2-6,18H,7H2,1H3.
What are the key properties of [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol?
[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol has a molecular weight of 399.15 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol is sourced from PubChem (CID 126128858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).