3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol

C16H15Br2N3O4 — CID 4230585

IUPAC3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C16H15Br2N3O4/c1-25-14-8-13(17)15(18)12(16(14)22)9-19-6-7-20-10-2-4-11(5-3-10)21(23)24/h2-5,8-9,20,22H,6-7H2,1H3/b19-9+
InChIKeyIRIHSQZTYWKVDS-DJKKODMXSA-N
MW473.12 g/mol
LogP4.36
Rot. Bonds7

About 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol

3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol (PubChem CID 4230585) has the molecular formula C16H15Br2N3O4 and a molecular weight of 473.12 g/mol. Its IUPAC name is 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol.

Molecular Properties

Compound Name3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
PubChem CID4230585
Molecular FormulaC16H15Br2N3O4
Molecular Weight473.12 g/mol
Exact Mass470.94
IUPAC Name3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C16H15Br2N3O4/c1-25-14-8-13(17)15(18)12(16(14)22)9-19-6-7-20-10-2-4-11(5-3-10)21(23)24/h2-5,8-9,20,22H,6-7H2,1H3/b19-9+
InChIKeyIRIHSQZTYWKVDS-DJKKODMXSA-N
XLogP4.36
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.12
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

3,4-dibromo-6-ethoxy-2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 4110397
2-methoxy-4-nitro-6-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyliminomethyl]phenol
CID 4216992
1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033987
methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
CID 100940371
5-(diethylamino)-2-[2-(4-nitroanilino)ethyliminomethyl]phenol
CID 135710907
2-[(4-anilinophenyl)iminomethyl]-3,4-dibromo-6-methoxyphenol
CID 171981143
tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135642273
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 135578539

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
The IUPAC name of 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol (CID 4230585) is 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol.
What is the SMILES notation for 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
The canonical SMILES for 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol is COc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
The InChIKey is IRIHSQZTYWKVDS-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15Br2N3O4/c1-25-14-8-13(17)15(18)12(16(14)22)9-19-6-7-20-10-2-4-11(5-3-10)21(23)24/h2-5,8-9,20,22H,6-7H2,1H3/b19-9+.
What are the key properties of 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol?
3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol has a molecular weight of 473.12 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-methoxy-2-[2-(4-nitroanilino)ethyliminomethyl]phenol is sourced from PubChem (CID 4230585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).