3-[4-(methylamino)phenoxy]-4-nitrobenzamide

C14H13N3O4 — CID 82992355

IUPAC3-[4-(methylamino)phenoxy]-4-nitrobenzamide
SMILESCNc1ccc(Oc2cc(C(N)=O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-16-10-3-5-11(6-4-10)21-13-8-9(14(15)18)2-7-12(13)17(19)20/h2-8,16H,1H3,(H2,15,18)
InChIKeyKTYIPOTWRVSDPX-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.53
Rot. Bonds5

About 3-[4-(methylamino)phenoxy]-4-nitrobenzamide

3-[4-(methylamino)phenoxy]-4-nitrobenzamide (PubChem CID 82992355) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[4-(methylamino)phenoxy]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[4-(methylamino)phenoxy]-4-nitrobenzamide
PubChem CID82992355
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[4-(methylamino)phenoxy]-4-nitrobenzamide
SMILESCNc1ccc(Oc2cc(C(N)=O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-16-10-3-5-11(6-4-10)21-13-8-9(14(15)18)2-7-12(13)17(19)20/h2-8,16H,1H3,(H2,15,18)
InChIKeyKTYIPOTWRVSDPX-UHFFFAOYSA-N
XLogP2.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
2-[4-(methylamino)phenoxy]pyridine-4-carboxamide
CID 61028473
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
6-[4-(methylamino)phenoxy]-3-nitropyridin-2-amine
CID 79815870
3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
CID 107713461
5-(5-methoxy-2-nitrophenoxy)-N-methylpyridin-3-amine
CID 102703875
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
3-ethyl-4-nitrobenzamide
CID 67525718
4-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide
CID 26451632

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)phenoxy]-4-nitrobenzamide?
The IUPAC name of 3-[4-(methylamino)phenoxy]-4-nitrobenzamide (CID 82992355) is 3-[4-(methylamino)phenoxy]-4-nitrobenzamide.
What is the SMILES notation for 3-[4-(methylamino)phenoxy]-4-nitrobenzamide?
The canonical SMILES for 3-[4-(methylamino)phenoxy]-4-nitrobenzamide is CNc1ccc(Oc2cc(C(N)=O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(methylamino)phenoxy]-4-nitrobenzamide?
The InChIKey is KTYIPOTWRVSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-16-10-3-5-11(6-4-10)21-13-8-9(14(15)18)2-7-12(13)17(19)20/h2-8,16H,1H3,(H2,15,18).
What are the key properties of 3-[4-(methylamino)phenoxy]-4-nitrobenzamide?
3-[4-(methylamino)phenoxy]-4-nitrobenzamide has a molecular weight of 287.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)phenoxy]-4-nitrobenzamide is sourced from PubChem (CID 82992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).