2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol

C15H16N4O5 — CID 110881540

IUPAC2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
SMILESO=[N+]([O-])c1cccc(CNc2cc([N+](=O)[O-])ccc2NCCO)c1
InChIInChI=1S/C15H16N4O5/c20-7-6-16-14-5-4-13(19(23)24)9-15(14)17-10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,16-17,20H,6-7,10H2
InChIKeyFIFORPNRBZHQPG-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.52
Rot. Bonds8

About 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol

2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol (PubChem CID 110881540) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol.

Molecular Properties

Compound Name2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
PubChem CID110881540
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
SMILESO=[N+]([O-])c1cccc(CNc2cc([N+](=O)[O-])ccc2NCCO)c1
InChIInChI=1S/C15H16N4O5/c20-7-6-16-14-5-4-13(19(23)24)9-15(14)17-10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,16-17,20H,6-7,10H2
InChIKeyFIFORPNRBZHQPG-UHFFFAOYSA-N
XLogP2.52
TPSA130.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
CID 110912824
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol?
The IUPAC name of 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol (CID 110881540) is 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol.
What is the SMILES notation for 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol?
The canonical SMILES for 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol is O=[N+]([O-])c1cccc(CNc2cc([N+](=O)[O-])ccc2NCCO)c1.
What is the InChIKey of 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol?
The InChIKey is FIFORPNRBZHQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c20-7-6-16-14-5-4-13(19(23)24)9-15(14)17-10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,16-17,20H,6-7,10H2.
What are the key properties of 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol?
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol has a molecular weight of 332.32 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol is sourced from PubChem (CID 110881540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).