4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide

C17H11BrN4O3 — CID 4590979

IUPAC4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1
InChIInChI=1S/C17H11BrN4O3/c18-13-8-7-12(11-14(13)22(24)25)17(23)21(15-5-1-3-9-19-15)16-6-2-4-10-20-16/h1-11H
InChIKeyMFKYVLCEPIOHAA-UHFFFAOYSA-N
MW399.20 g/mol
LogP4.13
Rot. Bonds4

About 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide

4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide (PubChem CID 4590979) has the molecular formula C17H11BrN4O3 and a molecular weight of 399.20 g/mol. Its IUPAC name is 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide
PubChem CID4590979
Molecular FormulaC17H11BrN4O3
Molecular Weight399.20 g/mol
Exact Mass398.00
IUPAC Name4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1
InChIInChI=1S/C17H11BrN4O3/c18-13-8-7-12(11-14(13)22(24)25)17(23)21(15-5-1-3-9-19-15)16-6-2-4-10-20-16/h1-11H
InChIKeyMFKYVLCEPIOHAA-UHFFFAOYSA-N
XLogP4.13
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 54.13
H-Bond Donors ≤ 50
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

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methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
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CID 9392737
4-bromo-N-(4-bromobenzoyl)-N-pyridin-2-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide?
The IUPAC name of 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide (CID 4590979) is 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide.
What is the SMILES notation for 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide?
The canonical SMILES for 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide is O=C(c1ccc(Br)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1.
What is the InChIKey of 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide?
The InChIKey is MFKYVLCEPIOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O3/c18-13-8-7-12(11-14(13)22(24)25)17(23)21(15-5-1-3-9-19-15)16-6-2-4-10-20-16/h1-11H.
What are the key properties of 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide?
4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide has a molecular weight of 399.20 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide is sourced from PubChem (CID 4590979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).