4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline

C16H16BrN3O4 — CID 133415640

IUPAC4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccnc(OC2CCOC2)c1
InChIInChI=1S/C16H16BrN3O4/c17-12-1-2-14(15(8-12)20(21)22)19-9-11-3-5-18-16(7-11)24-13-4-6-23-10-13/h1-3,5,7-8,13,19H,4,6,9-10H2
InChIKeyIGIKYMQAPDRNAA-UHFFFAOYSA-N
MW394.23 g/mol
LogP3.53
Rot. Bonds6

About 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline

4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline (PubChem CID 133415640) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline
PubChem CID133415640
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccnc(OC2CCOC2)c1
InChIInChI=1S/C16H16BrN3O4/c17-12-1-2-14(15(8-12)20(21)22)19-9-11-3-5-18-16(7-11)24-13-4-6-23-10-13/h1-3,5,7-8,13,19H,4,6,9-10H2
InChIKeyIGIKYMQAPDRNAA-UHFFFAOYSA-N
XLogP3.53
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]cyclopropanamine
CID 63558300
[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
CID 133438636
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
2-methyl-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]propan-1-amine
CID 55212360
3,5-difluoro-4-[[2-(oxolan-3-yloxy)-4-pyridinyl]methylamino]benzonitrile
CID 133415731
1-cyclopent-3-en-1-yl-3-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]urea
CID 97330579
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
(3R)-2,2,5,5-tetramethyl-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]oxolan-3-amine
CID 97108645
2-methyl-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462232
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline?
The IUPAC name of 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline (CID 133415640) is 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline?
The canonical SMILES for 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline is O=[N+]([O-])c1cc(Br)ccc1NCc1ccnc(OC2CCOC2)c1.
What is the InChIKey of 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline?
The InChIKey is IGIKYMQAPDRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c17-12-1-2-14(15(8-12)20(21)22)19-9-11-3-5-18-16(7-11)24-13-4-6-23-10-13/h1-3,5,7-8,13,19H,4,6,9-10H2.
What are the key properties of 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline?
4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline has a molecular weight of 394.23 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]aniline is sourced from PubChem (CID 133415640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).