N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide

C15H11BrN4O2 — CID 15998609

IUPACN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
SMILESN/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H11BrN4O2/c16-10-6-2-1-5-9(10)13(21)19-14(17)20-15-18-11-7-3-4-8-12(11)22-15/h1-8H,(H3,17,18,19,20,21)
InChIKeyCFQQRTFDTGAAGF-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.97
Rot. Bonds2

About N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide

N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide (PubChem CID 15998609) has the molecular formula C15H11BrN4O2 and a molecular weight of 359.18 g/mol. Its IUPAC name is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
PubChem CID15998609
Molecular FormulaC15H11BrN4O2
Molecular Weight359.18 g/mol
Exact Mass358.01
IUPAC NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
SMILESN/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H11BrN4O2/c16-10-6-2-1-5-9(10)13(21)19-14(17)20-15-18-11-7-3-4-8-12(11)22-15/h1-8H,(H3,17,18,19,20,21)
InChIKeyCFQQRTFDTGAAGF-UHFFFAOYSA-N
XLogP2.97
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
1-(1,3-benzoxazol-2-yl)-N'-(2-bromobenzoyl)piperidine-4-carbohydrazide
CID 24604761
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide?
The IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide (CID 15998609) is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide.
What is the SMILES notation for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide?
The canonical SMILES for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide is N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1Br.
What is the InChIKey of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide?
The InChIKey is CFQQRTFDTGAAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2/c16-10-6-2-1-5-9(10)13(21)19-14(17)20-15-18-11-7-3-4-8-12(11)22-15/h1-8H,(H3,17,18,19,20,21).
What are the key properties of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide?
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide has a molecular weight of 359.18 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide is sourced from PubChem (CID 15998609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).