N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline

C14H14BrN3O3 — CID 115938093

IUPACN-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCc2cccc(Br)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O3/c1-2-21-11-6-7-12(13(8-11)18(19)20)16-9-10-4-3-5-14(15)17-10/h3-8,16H,2,9H2,1H3
InChIKeyVNFOMKDRPUSSFX-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.76
Rot. Bonds6

About N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline

N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline (PubChem CID 115938093) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
PubChem CID115938093
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCc2cccc(Br)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O3/c1-2-21-11-6-7-12(13(8-11)18(19)20)16-9-10-4-3-5-14(15)17-10/h3-8,16H,2,9H2,1H3
InChIKeyVNFOMKDRPUSSFX-UHFFFAOYSA-N
XLogP3.76
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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

N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
CID 110825909
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline (CID 115938093) is N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline is CCOc1ccc(NCc2cccc(Br)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline?
The InChIKey is VNFOMKDRPUSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-2-21-11-6-7-12(13(8-11)18(19)20)16-9-10-4-3-5-14(15)17-10/h3-8,16H,2,9H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline?
N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline has a molecular weight of 352.19 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline is sourced from PubChem (CID 115938093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).