4-[(2-nitroanilino)methyl]phenol

C13H12N2O3 — CID 43425831

IUPAC4-[(2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(O)cc1
InChIInChI=1S/C13H12N2O3/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18/h1-8,14,16H,9H2
InChIKeyVHCMABLWCBRRRE-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.91
Rot. Bonds4

About 4-[(2-nitroanilino)methyl]phenol

4-[(2-nitroanilino)methyl]phenol (PubChem CID 43425831) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-[(2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-[(2-nitroanilino)methyl]phenol
PubChem CID43425831
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-[(2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(O)cc1
InChIInChI=1S/C13H12N2O3/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18/h1-8,14,16H,9H2
InChIKeyVHCMABLWCBRRRE-UHFFFAOYSA-N
XLogP2.91
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitroanilino)methyl]phenol?
The IUPAC name of 4-[(2-nitroanilino)methyl]phenol (CID 43425831) is 4-[(2-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-[(2-nitroanilino)methyl]phenol?
The canonical SMILES for 4-[(2-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccccc1NCc1ccc(O)cc1.
What is the InChIKey of 4-[(2-nitroanilino)methyl]phenol?
The InChIKey is VHCMABLWCBRRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18/h1-8,14,16H,9H2.
What are the key properties of 4-[(2-nitroanilino)methyl]phenol?
4-[(2-nitroanilino)methyl]phenol has a molecular weight of 244.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitroanilino)methyl]phenol is sourced from PubChem (CID 43425831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).