2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol

C14H13BrN2O4 — CID 43742335

IUPAC2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])cc2Br)c1O
InChIInChI=1S/C14H13BrN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-12-6-5-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3
InChIKeyKFLOQLSKISAKDQ-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.68
Rot. Bonds5

About 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol

2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol (PubChem CID 43742335) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
PubChem CID43742335
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])cc2Br)c1O
InChIInChI=1S/C14H13BrN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-12-6-5-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3
InChIKeyKFLOQLSKISAKDQ-UHFFFAOYSA-N
XLogP3.68
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol (CID 43742335) is 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol is COc1cccc(CNc2ccc([N+](=O)[O-])cc2Br)c1O.
What is the InChIKey of 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol?
The InChIKey is KFLOQLSKISAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-12-6-5-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3.
What are the key properties of 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol?
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol has a molecular weight of 353.17 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 43742335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).