2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol

C14H10BrN3O5 — CID 4021458

IUPAC2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol
SMILESCc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O5/c1-8-12(3-2-4-13(8)18(22)23)16-7-9-5-10(17(20)21)6-11(15)14(9)19/h2-7,19H,1H3/b16-7+
InChIKeyARXVCIGREMPHHF-FRKPEAEDSA-N
MW380.15 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol

2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol (PubChem CID 4021458) has the molecular formula C14H10BrN3O5 and a molecular weight of 380.15 g/mol. Its IUPAC name is 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol
PubChem CID4021458
Molecular FormulaC14H10BrN3O5
Molecular Weight380.15 g/mol
Exact Mass378.98
IUPAC Name2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol
SMILESCc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O5/c1-8-12(3-2-4-13(8)18(22)23)16-7-9-5-10(17(20)21)6-11(15)14(9)19/h2-7,19H,1H3/b16-7+
InChIKeyARXVCIGREMPHHF-FRKPEAEDSA-N
XLogP4.03
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol (CID 4021458) is 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol is Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol?
The InChIKey is ARXVCIGREMPHHF-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H10BrN3O5/c1-8-12(3-2-4-13(8)18(22)23)16-7-9-5-10(17(20)21)6-11(15)14(9)19/h2-7,19H,1H3/b16-7+.
What are the key properties of 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol?
2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol has a molecular weight of 380.15 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-methyl-3-nitrophenyl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 4021458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).