4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide

C17H12N4O4 — CID 39262446

IUPAC4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
SMILESO=C(Nc1cccc(Oc2ncccn2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4/c22-16(12-5-7-14(8-6-12)21(23)24)20-13-3-1-4-15(11-13)25-17-18-9-2-10-19-17/h1-11H,(H,20,22)
InChIKeyDDHJTGJROAQZQF-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.43
Rot. Bonds5

About 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide

4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide (PubChem CID 39262446) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
PubChem CID39262446
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
SMILESO=C(Nc1cccc(Oc2ncccn2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O4/c22-16(12-5-7-14(8-6-12)21(23)24)20-13-3-1-4-15(11-13)25-17-18-9-2-10-19-17/h1-11H,(H,20,22)
InChIKeyDDHJTGJROAQZQF-UHFFFAOYSA-N
XLogP3.43
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.43
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

4-chloro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
CID 39262452
N-(3-iodophenyl)-4-(4-nitrophenoxy)benzamide
CID 1381387
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]pyridine-4-carboxamide
CID 55610642
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55921002
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide?
The IUPAC name of 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide (CID 39262446) is 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide.
What is the SMILES notation for 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide?
The canonical SMILES for 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide is O=C(Nc1cccc(Oc2ncccn2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide?
The InChIKey is DDHJTGJROAQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c22-16(12-5-7-14(8-6-12)21(23)24)20-13-3-1-4-15(11-13)25-17-18-9-2-10-19-17/h1-11H,(H,20,22).
What are the key properties of 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide?
4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide has a molecular weight of 336.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide is sourced from PubChem (CID 39262446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).